Molecule card · MolClass #29826
24796704
24796704: 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
- 24796704Antifungal Pump Inhibitors · compound_name24796704Mitochondrial Fusion · compound_name
- MolClass ID
- 29826
- InChIKey
- FBPVSUZCWUZRPO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCCn2cnc(c2Cl)Cl
- Standard InChI
- InChI=1S/C11H10Cl2N2O/c12-10-11(13)15(8-14-10)6-7-16-9-4-2-1-3-5-9/h1-5,8H,6-7H2
- Stored Murcko scaffold
- n1ccn(c1)CCOc2ccccc2
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.
- 49679097#30584
- 24804455#46272
- 22415207#49871
- 14739089#51518
- Cc1cc(C)cc(OCCn2ccnc2)c1#153469
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.116 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.571
- 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 · 24796704
Mitochondrial Fusion
Dataset #19 · 24796704