Molecule card · MolClass #18473
1969103
1969103: 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
- 18473
- InChIKey
- Not recorded
- Canonical SMILES
- O=C2Nc1ccccc1N2C=3CCN(CC=3)C(=O)OCCN7CCN(CCCN6c4ccccc4Sc5ccc(cc56)C(F)(F)F)CC7
- Standard InChI
- null
- Stored Murcko scaffold
- n1cn(c2ccccc12)C3=CCN([CH]OCCN4CCN(CC4)CCCN5c6ccccc6Sc7ccccc75)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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 677.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.478
- 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 · 1969103