Molecule card · MolClass #26441
57261220
57261220: 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
- 57261220Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26441
- InChIKey
- VVKZOCOBTLMOQJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(c(O)c1)C35(CCCC5(C2(CCCC2)c4ccc(O)cc4(O3)))
- Standard InChI
- InChI=1S/C22H24O4/c23-14-5-7-16(18(25)12-14)22-11-3-4-20(22)21(9-1-2-10-21)17-8-6-15(24)13-19(17)26-22/h5-8,12-13,20,23-25H,1-4,9-11H2
- Stored Murcko scaffold
- O1c2ccccc2C3(CCCC3)C4CCCC14c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.875
- 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 · 57261220