Molecule card · MolClass #25730
26660427
26660427: 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
- 26660427Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25730
- InChIKey
- DHFBUXJSJMKZEF-YBEGLDIGSA-N
- Canonical SMILES
- CC1(CCCCC1(=O))[N+]([O-])=Cc2cccc(c2)Cl
- Standard InChI
- InChI=1S/C14H16ClNO2/c1-14(8-3-2-7-13(14)17)16(18)10-11-5-4-6-12(15)9-11/h4-6,9-10H,2-3,7-8H2,1H3/b16-10-
- Stored Murcko scaffold
- c1ccc(cc1)C=[NH+]C2[CH]CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.736 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.929
- 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 · 26660427