Molecule card · MolClass #6250
130536-40-2
130536-40-2: 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
- 6250
- InChIKey
- GFWXLEUSCRYCJU-UHFFFAOYSA-N
- Canonical SMILES
- OC2C=Cc1cccnc1C2(O)
- Standard InChI
- InChI=1S/C9H9NO2/c11-7-4-3-6-2-1-5-10-8(6)9(7)12/h1-5,7,9,11-12H
- Stored Murcko scaffold
- n1cccc2C=CCCc12
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.
- 142044-41-5#3245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 163.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.264
- 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.
Toxicity Benchmark
Dataset #5 · 130536-40-2