Molecule card · MolClass #26863
49732596
49732596: 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
- 49732596Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26863
- InChIKey
- DRYXTUOOCFDLSO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC2CCCN(C2)C(=O)CCN3CCCCO3
- Standard InChI
- InChI=1S/C20H31N3O2/c1-16-7-8-18(14-17(16)2)21-19-6-5-10-22(15-19)20(24)9-12-23-11-3-4-13-25-23/h7-8,14,19,21H,3-6,9-13,15H2,1-2H3
- Stored Murcko scaffold
- O1N(CC[CH]N2CCCC(Nc3ccccc3)C2)CCCC1
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.623
- 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 · 49732596