Molecule card · MolClass #28
LOPAC 01318
LOPAC 01318: 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
- A-315456Compound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 28
- InChIKey
- Not recorded
- Canonical SMILES
- CCS(=O)(=O)Nc1cccc(c1)C(=C2CCCCC2)c3cnc[nH]3
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c1)C(c2ccccc2)=C3CCCCC3
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.
- 6603710#9549
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.689
- 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 · 29