Molecule card · MolClass #16614
3040067
3040067: 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
- 16614
- InChIKey
- VRCGKXHJRXWIKQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(=O)c3c(C)nc(NCc1ccco1)nc3(C2)
- Standard InChI
- InChI=1S/C15H17N3O2/c1-9-6-12-14(13(19)7-9)10(2)17-15(18-12)16-8-11-4-3-5-20-11/h3-5,9H,6-8H2,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cc2[CH]CCCc2nc1NCc3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.07
- 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 · 3040067