Molecule card · MolClass #34960
17515397
17515397: 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
- 17515397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34960
- InChIKey
- IVVPFLBIOATEEX-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC(N3CCc1cc(OC)c(cc1C3(COc2ccc(cc2)C(C)C))OC)=S
- Standard InChI
- InChI=1S/C25H34N2O4S/c1-17(2)18-6-8-20(9-7-18)31-16-22-21-15-24(30-5)23(29-4)14-19(21)10-12-27(22)25(32)26-11-13-28-3/h6-9,14-15,17,22H,10-13,16H2,1-5H3,(H,26,32)
- Stored Murcko scaffold
- [N]1CCc2ccccc2C1COc3ccccc3
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.
- 24816056#49251
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.615 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.971
- 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 · 17515397