Molecule card · MolClass #27338
49647021
49647021: 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
- 49647021Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27338
- InChIKey
- IXWZZPQLSGSFEA-BTLTWMERSA-N
- Canonical SMILES
- CCN(CC)CCNCC2C(=O)OC1CC3(C)(CCCC(C)C3(=CC12))
- Standard InChI
- InChI=1S/C21H36N2O2/c1-5-23(6-2)11-10-22-14-17-16-12-18-15(3)8-7-9-21(18,4)13-19(16)25-20(17)24/h12,15-17,19,22H,5-11,13-14H2,1-4H3/t15-,16+,17?,19+,21+/m0/s1
- Stored Murcko scaffold
- O1[CH]CC2C=C3CCCCC3CC12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.83
- 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 · 49647021