Molecule card · MolClass #35408
4256971
4256971: 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
- 4256971Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35408
- InChIKey
- NJQIOCHZGMWJAB-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)cc3(NC(=O)C2CC(=O)OC12(CCCCC1))
- Standard InChI
- InChI=1S/C18H23NO4/c1-12-6-7-15(22-2)14(10-12)19-17(21)13-11-16(20)23-18(13)8-4-3-5-9-18/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- O1[CH]CC([CH]Nc2ccccc2)C13CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.801
- 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 · 4256971