Molecule card · MolClass #16341
3030342
3030342: 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
- 16341
- InChIKey
- XAOCDVHYGFKEQR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cnc2cc(nn12)c3ccccc3)C(=O)O
- Standard InChI
- InChI=1S/C14H11N3O2/c1-9-11(14(18)19)8-15-13-7-12(16-17(9)13)10-5-3-2-4-6-10/h2-8H,1H3,(H,18,19)
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.877
- 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 · 3030342