Molecule card · MolClass #11857
1912639
1912639: 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
- 11857
- InChIKey
- OKBCICRQCWGMJP-RIYZIHGNSA-N
- Canonical SMILES
- Cc2ccc(C=NNC(=O)c1ccccc1(O))o2
- Standard InChI
- InChI=1S/C13H12N2O3/c1-9-6-7-10(18-9)8-14-15-13(17)11-4-2-3-5-12(11)16/h2-8,16H,1H3,(H,15,17)/b14-8+
- Stored Murcko scaffold
- N(=Cc1occc1)N[CH]c2ccccc2
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.
- Nifuroxazide#1738
- 1917258#13737
- [O-][N+](=O)c1oc(cc1)C=NNC(=O)c1ccc(O)cc1#155421
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.77
- 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.
BetaCell Transdifferentiation
Dataset #11 · 1912639