Molecule card · MolClass #28190
24786325
24786325: 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
- 24786325Antifungal Pump Inhibitors · compound_name24786325Mitochondrial Fusion · compound_name
- MolClass ID
- 28190
- InChIKey
- QEGPSGHXRSLLGI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Cc4nnc(CCC(=O)N3CCCCC3(c2nccs2))o4
- Standard InChI
- InChI=1S/C21H24N4O2S/c1-15-5-4-6-16(13-15)14-19-24-23-18(27-19)8-9-20(26)25-11-3-2-7-17(25)21-22-10-12-28-21/h4-6,10,12-13,17H,2-3,7-9,11,14H2,1H3
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH]N3CCCCC3c4nccs4
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.
- 24783945#39840
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.561
- 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 · 24786325
Mitochondrial Fusion
Dataset #19 · 24786325