Molecule card · MolClass #29340
26731504
26731504: 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
- 26731504Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29340
- InChIKey
- LLOYFPGCYDHGQN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4c(C#N)c(O)nc3CCc2cc(ccc2c34)OC
- Standard InChI
- InChI=1S/C22H18N2O3/c1-26-15-5-3-4-14(11-15)20-18(12-23)22(25)24-19-9-6-13-10-16(27-2)7-8-17(13)21(19)20/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,24,25)
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c-3c1CCc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.516
- 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 · 26731504