Molecule card · MolClass #12067
3552175
3552175: 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
- 12067
- InChIKey
- DEOSKXWOSHZQFX-CXUHLZMHSA-N
- Canonical SMILES
- COc2ccc(C=NNC(=O)c1ccccc1(O))c(O)c2
- Standard InChI
- InChI=1S/C15H14N2O4/c1-21-11-7-6-10(14(19)8-11)9-16-17-15(20)12-4-2-3-5-13(12)18/h2-9,18-19H,1H3,(H,17,20)/b16-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.797
- 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 · 3552175