Molecule card · MolClass #32097
24825407
24825407: 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
- 24825407Antifungal Pump Inhibitors · compound_name24825407Mitochondrial Fusion · compound_name
- MolClass ID
- 32097
- InChIKey
- IXGYEAFNPJMBRN-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)NC(=O)COC(=O)C1CSC2(C)(CCC(=O)N12)
- Standard InChI
- InChI=1S/C13H19N3O5S/c1-3-14-12(20)15-9(17)6-21-11(19)8-7-22-13(2)5-4-10(18)16(8)13/h8H,3-7H2,1-2H3,(H2,14,15,17,20)
- Stored Murcko scaffold
- S1CCN2[CH]CCC12
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.178
- 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 · 24825407
Mitochondrial Fusion
Dataset #19 · 24825407