Molecule card · MolClass #27658
24838242
24838242: 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
- 24838242Antifungal Pump Inhibitors · compound_name7968344Mitochondrial Fusion · compound_name
- MolClass ID
- 27658
- InChIKey
- MHUPRUNDECHWLR-UHFFFAOYSA-N
- Canonical SMILES
- CCSc4nnc(N3C(=O)CC(c1ccsc1)C=2C(=O)CC(C)(C)CC=23)s4
- Standard InChI
- InChI=1S/C19H21N3O2S3/c1-4-26-18-21-20-17(27-18)22-13-8-19(2,3)9-14(23)16(13)12(7-15(22)24)11-5-6-25-10-11/h5-6,10,12H,4,7-9H2,1-3H3
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]CC(c3cscc3)C=4[CH]CCCC42
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
- 5
- 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
- 144.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.588 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.56
- 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 · 24838242
Mitochondrial Fusion
Dataset #19 · 7968344