Molecule card · MolClass #34768
26659078
26659078: 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
- 26659078Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34768
- InChIKey
- AJSXKTMPEQNQES-CVCOPPNTSA-N
- Canonical SMILES
- CN(C)Cc3c(O)ccc2C(=O)C(=CC=Cc1ccccc1)Oc23
- Standard InChI
- InChI=1S/C20H19NO3/c1-21(2)13-16-17(22)12-11-15-19(23)18(24-20(15)16)10-6-9-14-7-4-3-5-8-14/h3-12,22H,13H2,1-2H3/b9-6+,18-10-
- Stored Murcko scaffold
- O1C(=CC=Cc2ccccc2)[CH]c3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.46
- 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 · 26659078