Molecule card · MolClass #28536
14742419
14742419: 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
- 14742419Antifungal Pump Inhibitors · compound_name14742419Mitochondrial Fusion · compound_name
- MolClass ID
- 28536
- InChIKey
- UGIHUIYATGNEDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C1N(C(CBr)CS1)c4c2c3CCCCc3s4
- Standard InChI
- InChI=1S/C13H13BrN2OS2/c14-5-7-6-18-13-15-11(17)10-8-3-1-2-4-9(8)19-12(10)16(7)13/h7H,1-6H2
- Stored Murcko scaffold
- N=1[CH]c2c(sc3c2CCCC3)N4C1SCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.877
- 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 · 14742419
Mitochondrial Fusion
Dataset #19 · 14742419