Molecule card · MolClass #34344
49677294
49677294: 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
- 49677294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34344
- InChIKey
- AROQBXAZOGPZLW-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c2ccco2
- Standard InChI
- InChI=1S/C18H20N2O5/c1-24-18(23)14(12-13-6-3-2-4-7-13)20-16(21)9-10-19-17(22)15-8-5-11-25-15/h2-8,11,14H,9-10,12H2,1H3,(H,19,22)(H,20,21)
- Stored Murcko scaffold
- o1cccc1[CH]NCC[CH]NCCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.131
- 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 · 49677294