Molecule card · MolClass #15029
1967330
1967330: 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
- MolClass ID
- 15029
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1cc(no1)c5onc(C)c5(COC(=O)N2CCC(=CC2)N4C(=O)Nc3ccccc34)
- Standard InChI
- null
- Stored Murcko scaffold
- n1oc(-c2nocc2)c(c1)CO[CH]N3CC=C(n4cnc5ccccc54)CC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.102
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1967330