Molecule card · MolClass #33888
14725851
14725851: 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
- 14725851Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33888
- InChIKey
- OIMSGYTYUKJLEZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc1ccccc1C(=N2)C3=Cc4ccccc4(OC3(=O)))
- Standard InChI
- InChI=1S/C20H17NO2/c1-20(2)12-14-8-3-5-9-15(14)18(21-20)16-11-13-7-4-6-10-17(13)23-19(16)22/h3-11H,12H2,1-2H3
- Stored Murcko scaffold
- N1=C(C=2[CH]Oc3ccccc3C2)c4ccccc4CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.936
- 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 · 14725851