Molecule card · MolClass #15277
3023189
3023189: 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
- 15277
- InChIKey
- PWTTYQKDBVCNDK-OMCISZLKSA-N
- Canonical SMILES
- Nc4nnnn4(N=Cc1ccc(o1)c3ccc2c(COC2(=O))c3)
- Standard InChI
- InChI=1S/C14H10N6O3/c15-14-17-18-19-20(14)16-6-10-2-4-12(23-10)8-1-3-11-9(5-8)7-22-13(11)21/h1-6H,7H2,(H2,15,17,19)/b16-6+
- Stored Murcko scaffold
- n1ncn(n1)N=Cc2oc(cc2)-c3ccc4[CH]OCc4c3
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
- 4
- 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
- 121.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.464
- 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 · 3023189