Molecule card · MolClass #586
LOPAC 00998
LOPAC 00998: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- KenpaulloneCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 586
- InChIKey
- Not recorded
- Canonical SMILES
- O=C1Cc3c4cc(ccc4([nH]c3(c2ccccc2(N1))))Br
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc-2c(c1)N[CH]Cc3c4ccccc4[nH]c23
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.
- 3820#9717
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.175 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.764
- 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 · 608