Molecule card · MolClass #16335
3024965
3024965: 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
- 16335
- InChIKey
- IZGUCHYNUBYTBA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n3c1ccc(cc1c2Nc4ccccc4(Nc23))Cl
- Standard InChI
- InChI=1S/C17H14ClN3/c1-10(2)21-15-8-7-11(18)9-12(15)16-17(21)20-14-6-4-3-5-13(14)19-16/h3-10H,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nc3c1[nH]c4ccccc34
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.767 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.593
- 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 · 3024965