Molecule card · MolClass #846
LOPAC 01139
LOPAC 01139: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Propafenone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name(S)-(-)-propafenone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_namePropafenone hydrochlorideFlucanozole Synergizer · compound_name36708P.falciparum Sensitivity · compound_name
- MolClass ID
- 846
- InChIKey
- JWHAUXFOSRPERK-UHFFFAOYSA-N
- Canonical SMILES
- CCCNCC(O)COc2ccccc2(C(=O)CCc1ccccc1)
- Standard InChI
- InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CCc2ccccc2
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 01157#937
- 184822#9629
- 1468#19956
- 17410121#51064
- 856307#52430
- FM 00136#59172
- Cc1ccc(O)c(c1)C(=O)CC(O)(c1ccccc1)C(F)(F)F#152755
- Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1#154036
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 877
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 983
Flucanozole Synergizer
Dataset #3 · Propafenone hydrochloride
P.falciparum Sensitivity
Dataset #8 · 36708