Molecule card · MolClass #13059
1917700
1917700: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7974012Antifungal Pump Inhibitors · compound_name7974012Mitochondrial Fusion · compound_name
- MolClass ID
- 13059
- InChIKey
- TYEATTAFFFVPHE-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)N(C)c1ncc(cc12)Cl
- Standard InChI
- InChI=1S/C8H8ClN3O/c1-11-6-3-5(9)4-10-7(6)12(2)8(11)13/h3-4H,1-2H3
- Stored Murcko scaffold
- n1cccc2N[CH]Nc12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.622 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.522
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1917700
Antifungal Pump Inhibitors
Dataset #18 · 7974012
Mitochondrial Fusion
Dataset #19 · 7974012