Molecule card · MolClass #660
LOPAC 01048
LOPAC 01048: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
5 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Meclofenamic acid sodiumCompound induced Neuronal Stem Cell Differentiation · compound_nameMeclofenamic acid sodium salt monohydrateFlucanozole Synergizer · compound_nameMECLOFENAMATE SODIUMCompound accumulation in C. elegans · compound_name4038P.falciparum Sensitivity · compound_name26732642Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 660
- InChIKey
- SBDNJUWAMKYJOX-UHFFFAOYSA-M
- Canonical SMILES
- Cc2ccc(c(Nc1ccccc1(C(=O)[O-]))c2Cl)Cl
- Standard InChI
- InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1
- Stored Murcko scaffold
- c1ccc(cc1)Nc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00228#22
- LOPAC 00042#392
- Diclofenac sodium#1400
- Mefenamic acid#1542
- Flufenamic acid#1560
- Tolfenamic acid#1579
- Aceclofenac#1678
- 101-54-2#2434
- 101-67-7#2581
- 101-72-4#2977
- 64808-48-6#3156
- 101-18-8#3477
- 156-10-5#4055
- 101-70-2#4097
- 27758-60-7#5194
- 530-50-7#5420
- 86-30-6#6321
- 15307-79-6#6440
- NOCAS_M458#6682
- 122-39-4#7176
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.141 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.838
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 687
Flucanozole Synergizer
Dataset #3 · Meclofenamic acid sodium salt monohydrate
Compound accumulation in C. elegans
Dataset #4 · -5.83456066939563
P.falciparum Sensitivity
Dataset #8 · 4038
Antifungal Pump Inhibitors
Dataset #18 · 26732642