Molecule card · MolClass #27016
24820163
24820163: 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
- 24820163Antifungal Pump Inhibitors · compound_name24820163Mitochondrial Fusion · compound_name
- MolClass ID
- 27016
- InChIKey
- NNSTYYQFKPMQNE-TWGQIWQCSA-N
- Canonical SMILES
- CN(C)C=C1C(=O)N(C(=S)S1)N3C(=O)C4C2C=CC(C2)C4(C3(=O))
- Standard InChI
- InChI=1S/C15H15N3O3S2/c1-16(2)6-9-12(19)18(15(22)23-9)17-13(20)10-7-3-4-8(5-7)11(10)14(17)21/h3-4,6-8,10-11H,5H2,1-2H3/b9-6-
- Stored Murcko scaffold
- S1[CH][CH]N([CH]1)N2[CH]C3C4C=CC(C4)C3[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.256
- 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 · 24820163
Mitochondrial Fusion
Dataset #19 · 24820163