Molecule card · MolClass #15281
1256727
1256727: 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
- 15281
- InChIKey
- VEBNDPOAXAVIBK-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)Nc2ncnc3c4ccccc4(oc23)
- Standard InChI
- InChI=1S/C18H15N3O2/c1-2-22-13-9-7-12(8-10-13)21-18-17-16(19-11-20-18)14-5-3-4-6-15(14)23-17/h3-11H,2H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1Nc4ccccc4
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.
- 49647444#29225
- 14742118#32135
- Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1#151258
- CC(=O)Nc1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1#151508
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.495
- 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 · 1256727