Molecule card · MolClass #15067
3040932
3040932: 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
- 15067
- InChIKey
- PCWDHVNLAPVIJW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cn2c3ccccc3(nc2(n1(CCCO)))
- Standard InChI
- InChI=1S/C13H15N3O/c1-10-9-16-12-6-3-2-5-11(12)14-13(16)15(10)7-4-8-17/h2-3,5-6,9,17H,4,7-8H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3cc[nH]c13
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
- 1
- 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
- 42.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.72
- 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 · 3040932