Molecule card · MolClass #34470
47201167
47201167: 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
- 47201167Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34470
- InChIKey
- VFLCEEKFNGVMNQ-YBEGLDIGSA-N
- Canonical SMILES
- COc3ccccc3(NC2=NC(=O)C(=Cc1ccc(O)c(c1)OC)S2)
- Standard InChI
- InChI=1S/C18H16N2O4S/c1-23-14-6-4-3-5-12(14)19-18-20-17(22)16(25-18)10-11-7-8-13(21)15(9-11)24-2/h3-10,21H,1-2H3,(H,19,20,22)/b16-10-
- Stored Murcko scaffold
- N=1[CH]C(SC1Nc2ccccc2)=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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.9
- 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 · 47201167