Molecule card · MolClass #25679
26664597
26664597: 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
- 26664597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25679
- InChIKey
- SQIFUSVCLFHGOI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC1OCC=C4CN2CCC35(c6ccccc6(NC5(C1C4(CC23))))
- Standard InChI
- InChI=1S/C21H24N2O3/c24-18(25)10-16-19-13-9-17-21(6-7-23(17)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22-20(19)21/h1-5,13,16-17,19-20,22H,6-11H2,(H,24,25)
- Stored Murcko scaffold
- O1CC=C2CN3CCC45c6ccccc6NC5C(C1)C2CC34
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.735
- 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 · 26664597