Molecule card · MolClass #31311
857501
857501: 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
- 857501Antifungal Pump Inhibitors · compound_name857501Mitochondrial Fusion · compound_name
- MolClass ID
- 31311
- InChIKey
- TVEWWDBZDFOADQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C3NC(=O)c4c2CCCCc2sc4(N3)
- Standard InChI
- InChI=1S/C15H16N2OS2/c1-8-6-7-19-12(8)13-16-14(18)11-9-4-2-3-5-10(9)20-15(11)17-13/h6-7,13,17H,2-5H2,1H3,(H,16,18)
- Stored Murcko scaffold
- s1cccc1C2N[CH]c3c(sc4c3CCCC4)N2
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.
- 853478#37257
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.321
- 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 · 857501
Mitochondrial Fusion
Dataset #19 · 857501