Molecule card · MolClass #25626
85273824
85273824: 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
- 85273824Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25626
- InChIKey
- CAHCBJPUTCKATP-ZQNCALKJSA-N
- Canonical SMILES
- CCCC(C)(O)C1CC56(C=CC1(OC)C2Oc4c(O)ccc3CC6(N(C)CCC25(c34)))
- Standard InChI
- InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23?,24+,25?/m1/s1
- Stored Murcko scaffold
- O1c2cccc3c2C45CCNC(C3)C65C=CC(CC6)C14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.949
- 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 · 85273824