Molecule card · MolClass #29197
26665322
26665322: 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
- 26665322Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29197
- InChIKey
- MLLIMHQLFFHTCX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2OC=3Nc4cc(C)c(C)cc4(NC=3(C2(=O)))
- Standard InChI
- InChI=1S/C19H18N2O3/c1-10-8-14-15(9-11(10)2)21-19-16(20-14)17(22)18(24-19)12-4-6-13(23-3)7-5-12/h4-9,18,20-21H,1-3H3
- Stored Murcko scaffold
- O1C=2Nc3ccccc3NC2[CH]C1c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.69
- 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 · 26665322