Molecule card · MolClass #33970
49718941
49718941: 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
- 49718941Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33970
- InChIKey
- MWUAUMBUUURTNI-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CN2CCNC(=O)C2(CC(=O)NCC1CCOCC1))c(F)c3
- Standard InChI
- InChI=1S/C20H28FN3O4/c1-27-16-3-2-15(17(21)10-16)13-24-7-6-22-20(26)18(24)11-19(25)23-12-14-4-8-28-9-5-14/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,22,26)(H,23,25)
- Stored Murcko scaffold
- O1CCC(CN[CH]CC2[CH]NCCN2Cc3ccccc3)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.792
- 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 · 49718941