Molecule card · MolClass #31
LOPAC 00654
LOPAC 00654: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Gabaculine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name198382P.falciparum Sensitivity · compound_name46500338Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31
- InChIKey
- KFNRJXCQEJIBER-UHFFFAOYSA-N
- Canonical SMILES
- NC1C=CC=C(C1)C(=O)O
- Standard InChI
- InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
- Stored Murcko scaffold
- C=1C=CCCC1
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.
- 75453-80-4#6074
- 103302-38-1#7696
- 1095351#11950
- HMDB12199#24264
- 849654#31117
- Cl.NC1CC(=CC=C1)C(O)=O#153874
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 139.152 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.403
- 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 · 32
P.falciparum Sensitivity
Dataset #8 · 198382
Antifungal Pump Inhibitors
Dataset #18 · 46500338