Molecule card · MolClass #31953
57260859
57260859: 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
- 57260859Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31953
- InChIKey
- NDZWKVWFASRGGI-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1(O))C(=O)CSC5=NC3=NN(c2ccccc2)C(=O)C3=C4CCCCCN45
- Standard InChI
- InChI=1S/C24H22N4O4S/c29-18-11-10-15(13-19(18)30)20(31)14-33-24-25-22-21(17-9-5-2-6-12-27(17)24)23(32)28(26-22)16-7-3-1-4-8-16/h1,3-4,7-8,10-11,13,29-30H,2,5-6,9,12,14H2
- Stored Murcko scaffold
- N=1c2nn(cc2=C3N(C1SC[CH]c4ccccc4)CCCCC3)-c5ccccc5
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
- 8
- 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
- 131.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.045
- 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 · 57260859