Molecule card · MolClass #15481
1402035
1402035: 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
- 15481
- InChIKey
- KBZSWXDESQRFCH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cn2ccccc2(n1))c3cc(F)c(F)c(F)c3(F)
- Standard InChI
- InChI=1S/C15H9F4N3O/c16-10-5-9(12(17)14(19)13(10)18)15(23)20-6-8-7-22-4-2-1-3-11(22)21-8/h1-5,7H,6H2,(H,20,23)
- Stored Murcko scaffold
- n1c2ccccn2cc1CN[CH]c3ccccc3
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
- 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
- 46.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.837
- 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 · 1402035