Molecule card · MolClass #17047
1170318
1170318: 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
- 17047
- InChIKey
- OGXOKUCEMQCDCB-UHFFFAOYSA-N
- Canonical SMILES
- COc3nc(NC1CCCCC1)nc(Nc2ccc(C)cc2)n3
- Standard InChI
- InChI=1S/C17H23N5O/c1-12-8-10-14(11-9-12)19-16-20-15(21-17(22-16)23-2)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H2,18,19,20,21,22)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)NC3CCCCC3
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.
- 24788763#49627
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.854
- 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 · 1170318