Molecule card · MolClass #26952
24798327
24798327: 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
- 24798327Antifungal Pump Inhibitors · compound_name24798327Mitochondrial Fusion · compound_name
- MolClass ID
- 26952
- InChIKey
- RYQIVWHYPCDZML-NYDSKATKSA-N
- Canonical SMILES
- O=C5N(Cc1cccc(c1)Cl)CC4CC(c2cccn2c3nccs3)N6CCCC456
- Standard InChI
- InChI=1S/C23H23ClN4OS/c24-18-5-1-4-16(12-18)14-26-15-17-13-20(28-10-3-7-23(17,28)21(26)29)19-6-2-9-27(19)22-25-8-11-30-22/h1-2,4-6,8-9,11-12,17,20H,3,7,10,13-15H2/t17-,20-,23-/m0/s1
- Stored Murcko scaffold
- n1ccsc1-n2cccc2C3N4CCCC54[CH]N(Cc6ccccc6)CC5C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.975 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.237
- 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 · 24798327
Mitochondrial Fusion
Dataset #19 · 24798327