Molecule card · MolClass #58647
KM 07677
KM 07677: 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
- 58647
- InChIKey
- DTOWHOLOGOKQHG-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=CN(Cc1ccco1)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C10H7N3O3/c11-4-7-5-13(10(15)12-9(7)14)6-8-2-1-3-16-8/h1-3,5H,6H2,(H,12,14,15)
- Stored Murcko scaffold
- o1cccc1CN2C=C[CH]N[CH]2
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
- 5
- 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
- 86.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.685
- 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.
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM121