Molecule card · MolClass #34245
49737453
49737453: 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
- 49737453Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34245
- InChIKey
- ZXTALRBDKRBNGL-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCC(CN2(Cc1ccc(cc1)Cl))C(=O)NCCCC3CCCC3
- Standard InChI
- InChI=1S/C21H29ClN2O2/c22-19-10-7-17(8-11-19)14-24-15-18(9-12-20(24)25)21(26)23-13-3-6-16-4-1-2-5-16/h7-8,10-11,16,18H,1-6,9,12-15H2,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]CCC([CH]NCCCC3CCCC3)C2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.921 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.587
- 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 · 49737453