Molecule card · MolClass #34747
26664317
26664317: 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
- 26664317Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34747
- InChIKey
- XMCXTRGQLIANRN-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc3ccccc3(cc1C(=O)NC2CCCCC2)
- Standard InChI
- InChI=1S/C17H19NO2/c19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14/h4-7,10-11,14,19H,1-3,8-9H2,(H,18,20)
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)[CH]NC3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.544
- 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 · 26664317