Molecule card · MolClass #17878
1723164
1723164: 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
- 17878
- InChIKey
- Not recorded
- Canonical SMILES
- CC(=O)N2N=C(CC2(C1CCCCN1))C5C(=O)Nc3ccc(cc3C5(c4ccccc4))Cl
- Standard InChI
- null
- Stored Murcko scaffold
- N=1[N]C(c2ncccc2)CC1c3cnc4ccccc4c3-c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.89 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.974
- 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 · 1723164