Molecule card · MolClass #18075
1643442
1643442: 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
- 18075
- InChIKey
- WITSYBNZXHHDIT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1NCCCC1Cl)C3CC3(c2ccccc2)
- Standard InChI
- InChI=1S/C15H13ClN2O/c16-13-7-4-8-17-14(13)18-15(19)12-9-11(12)10-5-2-1-3-6-10/h1-8,11-12H,9H2,(H,17,18,19)
- Stored Murcko scaffold
- n1ccccc1N[CH]C2CC2c3ccccc3
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.
- 24805580#49415
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.73 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.704
- 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 · 1643442