Molecule card · MolClass #34893
22405756
22405756: 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
- 22405756Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34893
- InChIKey
- CHCUHZNAABIBMV-UHFFFAOYSA-N
- Canonical SMILES
- CC(CCc1ccccc1)NC(=O)COC(=O)c3c4ccccc4(cc2ccccc23)
- Standard InChI
- InChI=1S/C27H25NO3/c1-19(15-16-20-9-3-2-4-10-20)28-25(29)18-31-27(30)26-23-13-7-5-11-21(23)17-22-12-6-8-14-24(22)26/h2-14,17,19H,15-16,18H2,1H3,(H,28,29)
- Stored Murcko scaffold
- O([CH]c1c2ccccc2cc3ccccc31)C[CH]NCCCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.348
- 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 · 22405756