Molecule card · MolClass #17315
1425833
1425833: 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
- 17315
- InChIKey
- WNCMJOCNPTZTLF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)NC3(N1)(C(=O)Nc2ccccc23)
- Standard InChI
- InChI=1S/C10H8N4O3/c15-7-10(13-8(16)12-9(17)14-10)5-3-1-2-4-6(5)11-7/h1-4H,(H,11,15)(H3,12,13,14,16,17)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C32N[CH]N[CH]N3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.027
- 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 · 1425833