Molecule card · MolClass #30207
24781346
24781346: 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
- 24781346Antifungal Pump Inhibitors · compound_name24781346Mitochondrial Fusion · compound_name
- MolClass ID
- 30207
- InChIKey
- ZMFSXXOYPIRZKZ-UHFFFAOYSA-N
- Canonical SMILES
- CC=2CSC3C(NC(=O)c1nn(C)cc1[N+](=O)[O-])C(=O)N3(C=2(C(=O)O))
- Standard InChI
- InChI=1S/C13H13N5O6S/c1-5-4-25-12-8(11(20)17(12)9(5)13(21)22)14-10(19)7-6(18(23)24)3-16(2)15-7/h3,8,12H,4H2,1-2H3,(H,14,19)(H,21,22)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]NC2[CH]N3C=CCSC32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.07
- 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 · 24781346
Mitochondrial Fusion
Dataset #19 · 24781346