Molecule card · MolClass #35020
17509878
17509878: 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
- 17509878Antifungal Pump Inhibitors · compound_name17509878Mitochondrial Fusion · compound_name
- MolClass ID
- 35020
- InChIKey
- CWSMJZATCCRPAQ-POHAHGRESA-N
- Canonical SMILES
- O=C3NC(=S)SC3(=Cc1ccc(o1)SCc2ccco2)
- Standard InChI
- InChI=1S/C13H9NO3S3/c15-12-10(20-13(18)14-12)6-8-3-4-11(17-8)19-7-9-2-1-5-16-9/h1-6H,7H2,(H,14,15,18)/b10-6-
- Stored Murcko scaffold
- o1cccc1CSc2oc(cc2)C=C3S[CH]N[CH]3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.316
- 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 · 17509878
Mitochondrial Fusion
Dataset #19 · 17509878