Molecule card · MolClass #34722
24782586
24782586: 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
- 24782586Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34722
- InChIKey
- LIFSWYYOPMJCHE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3NN=C(C(=O)c1ccccc1)C3(c2ccc(cc2)OC)
- Standard InChI
- InChI=1S/C20H20N2O4/c1-3-26-20(24)18-16(13-9-11-15(25-2)12-10-13)17(21-22-18)19(23)14-7-5-4-6-8-14/h4-12,16,18,22H,3H2,1-2H3
- Stored Murcko scaffold
- N=1NCC(C1[CH]c2ccccc2)c3ccccc3
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.082
- 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 · 24782586