Molecule card · MolClass #15901
1252399
1252399: 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
- 15901
- InChIKey
- QYVPKOPITQYGLN-UHFFFAOYSA-N
- Canonical SMILES
- CCc1nc(C#N)c(o1)N2CCCCC2
- Standard InChI
- InChI=1S/C11H15N3O/c1-2-10-13-9(8-12)11(15-10)14-6-4-3-5-7-14/h2-7H2,1H3
- Stored Murcko scaffold
- n1coc(c1)N2CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.566
- 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 · 1252399