Molecule card · MolClass #35513
57256214
57256214: 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
- 57256214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35513
- InChIKey
- NVFGAPHCNWROIX-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(ccc3(OCC(=O)Nc1ccc(c(c1)S(=O)(=O)N2CCOCC2)Cl))C(C)=O
- Standard InChI
- InChI=1S/C21H23ClN2O7S/c1-14(25)15-3-6-18(19(11-15)29-2)31-13-21(26)23-16-4-5-17(22)20(12-16)32(27,28)24-7-9-30-10-8-24/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2cccc(SN3CCOCC3)c2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.936 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.509
- 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 · 57256214