Molecule card · MolClass #29532
14746059
14746059: 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
- 14746059Antifungal Pump Inhibitors · compound_name14746059Mitochondrial Fusion · compound_name
- MolClass ID
- 29532
- InChIKey
- QUWBXPGIVTVQAK-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2c(CS1)c(nc5c2c4nnnc(NCc3ccccc3)c4s5)N6CCOCC6)
- Standard InChI
- InChI=1S/C24H26N6OS2/c1-24(2)12-16-17(14-32-24)22(30-8-10-31-11-9-30)26-23-18(16)19-20(33-23)21(28-29-27-19)25-13-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,25,27,28)
- Stored Murcko scaffold
- n1nc(NCc2ccccc2)c3sc4nc(c5c(c4c3n1)CCSC5)N6CCOCC6
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.097
- 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 · 14746059
Mitochondrial Fusion
Dataset #19 · 14746059