Molecule card · MolClass #29054
858006
858006: 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
- 858006Antifungal Pump Inhibitors · compound_name858006Mitochondrial Fusion · compound_name
- MolClass ID
- 29054
- InChIKey
- HWSNFTAZAWDKIW-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc2c(C(=O)N3c1ccccc1SC23)c4(OC)
- Standard InChI
- InChI=1S/C16H13NO3S/c1-19-11-8-7-9-13(14(11)20-2)15(18)17-10-5-3-4-6-12(10)21-16(9)17/h3-8,16H,1-2H3
- Stored Murcko scaffold
- S1c2ccccc2N3[CH]c4ccccc4C13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.597
- 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 · 858006
Mitochondrial Fusion
Dataset #19 · 858006