Molecule card · MolClass #15262
1917174
1917174: 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
- 15262
- InChIKey
- BSSICVUIJQVDJZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c3cccc2CCCNc23
- Standard InChI
- InChI=1S/C14H13N3/c1-10-9-11(2)17(16-10)13-7-3-5-12-6-4-8-15-14(12)13/h3-9H,1-2H3
- Stored Murcko scaffold
- n1cccc2cccc(c12)-n3nccc3
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
- 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
- 223.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.573
- 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 · 1917174