Molecule card · MolClass #31625
24830204
24830204: 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
- 24830204Antifungal Pump Inhibitors · compound_name24830204Mitochondrial Fusion · compound_name
- MolClass ID
- 31625
- InChIKey
- AQWWIOJBPOBUDQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)n2c(C)cc(C(=O)CCl)c2(C)
- Standard InChI
- InChI=1S/C12H13ClN2O2/c1-7-4-10(11(16)6-13)9(3)15(7)12-5-8(2)17-14-12/h4-5H,6H2,1-3H3
- Stored Murcko scaffold
- n1occc1-n2cccc2
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.
- 24832777#43594
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.697 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.476
- 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 · 24830204
Mitochondrial Fusion
Dataset #19 · 24830204