Molecule card · MolClass #15280
3034961
3034961: 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
- 15280
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(Cn2c3ccccc3(c1CNNC(=O)c12))N4CCCCC4
- Standard InChI
- null
- Stored Murcko scaffold
- n1ncc2c(c1)c3ccccc3n2C[CH]N4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.575
- 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 · 3034961