Molecule card · MolClass #31323
24827735
24827735: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24827735Antifungal Pump Inhibitors · compound_name24827735Mitochondrial Fusion · compound_name
- MolClass ID
- 31323
- InChIKey
- OEHHLZKRUOKPSV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1noc(N)c1C3(O)(C(=O)Nc2c3(cc(cc2Cl)Cl))
- Standard InChI
- InChI=1S/C12H9Cl2N3O3/c1-4-8(10(15)20-17-4)12(19)6-2-5(13)3-7(14)9(6)16-11(12)18/h2-3,19H,15H2,1H3,(H,16,18)
- Stored Murcko scaffold
- n1occ(c1)C2[CH]Nc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.124 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24827735
Mitochondrial Fusion
Dataset #19 · 24827735