Molecule card · MolClass #34377
49668694
49668694: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49668694Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34377
- InChIKey
- XCNGIKAKVHVOMZ-OVCLIPMQSA-N
- Canonical SMILES
- COc3cc(cc(C=C2C(=O)N(Cc1ccccc1)C(=S)S2)c3(O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H14N2O5S2/c1-25-14-9-13(20(23)24)7-12(16(14)21)8-15-17(22)19(18(26)27-15)10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3/b15-8+
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)Cc3ccccc3
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.707
- 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 · 49668694