Molecule card · MolClass #30346
7974759
7974759: 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
- 7974759Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30346
- InChIKey
- DIMHCPUPJMZIFO-UHFFFAOYSA-N
- Canonical SMILES
- OC(CNC(=O)c1ccccc1(C(=O)O))COCC2CC=CCC2
- Standard InChI
- InChI=1S/C18H23NO5/c20-14(12-24-11-13-6-2-1-3-7-13)10-19-17(21)15-8-4-5-9-16(15)18(22)23/h1-2,4-5,8-9,13-14,20H,3,6-7,10-12H2,(H,19,21)(H,22,23)
- Stored Murcko scaffold
- O(CCCN[CH]c1ccccc1)CC2CC=CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.109
- 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 · 7974759