Molecule card · MolClass #35456
3713645
3713645: 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
- 3713645Antifungal Pump Inhibitors · compound_name3713645Mitochondrial Fusion · compound_name
- MolClass ID
- 35456
- InChIKey
- LGNKHVBIYNHNNY-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C)n1c(nnc1SCC(=O)N(C)C2CCS(=O)(=O)C2)n3
- Standard InChI
- InChI=1S/C14H19N5O3S2/c1-9-6-10(2)19-13(15-9)16-17-14(19)23-7-12(20)18(3)11-4-5-24(21,22)8-11/h6,11H,4-5,7-8H2,1-3H3
- Stored Murcko scaffold
- n1nc(SC[CH][N]C2CSCC2)n3cccnc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.1
- 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 · 3713645
Mitochondrial Fusion
Dataset #19 · 3713645