Molecule card · MolClass #35047
17508294
17508294: 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
- 17508294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35047
- InChIKey
- CZMCWTZAUIPVBQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)NCCO)c5nnc(Nc2ccc3OCOc3(c2))c4ccccc45
- Standard InChI
- InChI=1S/C24H22N4O5S/c1-15-6-7-16(12-22(15)34(30,31)25-10-11-29)23-18-4-2-3-5-19(18)24(28-27-23)26-17-8-9-20-21(13-17)33-14-32-20/h2-9,12-13,25,29H,10-11,14H2,1H3,(H,26,28)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3ccccc3c1Nc4ccc5OCOc5c4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.03
- 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 · 17508294