Molecule card · MolClass #14819
1163961
1163961: 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
- 14819
- InChIKey
- XKNPUTMUUCIQHO-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(=O)NC3NNC(c1ccccc1)C23
- Standard InChI
- InChI=1S/C13H9N3O/c1-8-7-10(17)14-13-11(8)12(15-16-13)9-5-3-2-4-6-9/h2-7H,1H3
- Stored Murcko scaffold
- N1=NC(c2ccccc2)=c3cccnc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.528
- 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 · 1163961