Molecule card · MolClass #34666
24805397
24805397: 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
- 24805397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34666
- InChIKey
- UJMPFAXNPCDYPE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)C4=C(O)C(=O)N(CC2CCCO2)C4(c3ccccc3[N+](=O)[O-])
- Standard InChI
- InChI=1S/C22H20N2O6/c25-20(14-7-2-1-3-8-14)18-19(16-10-4-5-11-17(16)24(28)29)23(22(27)21(18)26)13-15-9-6-12-30-15/h1-5,7-8,10-11,15,19,26H,6,9,12-13H2
- Stored Murcko scaffold
- O1CCCC1CN2[CH]C=C([CH]c3ccccc3)C2c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.695
- 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 · 24805397