Molecule card · MolClass #29868
14739993
14739993: 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
- 14739993Antifungal Pump Inhibitors · compound_name14739993Mitochondrial Fusion · compound_name
- MolClass ID
- 29868
- InChIKey
- BPTPNBWSOKFDTN-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc3cccc2c3(ccc1cccn12))c4cccs4
- Standard InChI
- InChI=1S/C16H12N2O2S2/c19-22(20,16-7-3-11-21-16)17-14-5-1-6-15-13(14)9-8-12-4-2-10-18(12)15/h1-11,17H
- Stored Murcko scaffold
- s1cccc1SNc2cccc3c2ccc4cccn43
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.04
- 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 · 14739993
Mitochondrial Fusion
Dataset #19 · 14739993