Molecule card · MolClass #27356
17515279
17515279: 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
- 17515279Antifungal Pump Inhibitors · compound_name17515279Mitochondrial Fusion · compound_name
- MolClass ID
- 27356
- InChIKey
- BNPUWBUBCHEWBC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)CSC3=NN2CCCC(=O)N=C2S3
- Standard InChI
- InChI=1S/C14H15N3OS2/c1-10-4-2-5-11(8-10)9-19-14-16-17-7-3-6-12(18)15-13(17)20-14/h2,4-5,8H,3,6-7,9H2,1H3
- Stored Murcko scaffold
- N=1[CH]CCCN2N=C(SC12)SCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.161
- 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 · 17515279
Mitochondrial Fusion
Dataset #19 · 17515279