Molecule card · MolClass #29041
49714015
49714015: 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
- 49714015Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29041
- InChIKey
- JQQIONWPDKHQLE-SFTDATJTSA-N
- Canonical SMILES
- [N-]=[N+]=NCC(Cc1ccccc1)N2CCC(CCC2(=O))OCc3ccccc3
- Standard InChI
- InChI=1S/C22H26N4O2/c23-25-24-16-20(15-18-7-3-1-4-8-18)26-14-13-21(11-12-22(26)27)28-17-19-9-5-2-6-10-19/h1-10,20-21H,11-17H2/t20-,21-/m0/s1
- Stored Murcko scaffold
- O(Cc1ccccc1)C2CC[CH]N(CCc3ccccc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.778
- 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 · 49714015