Molecule card · MolClass #34051
24827797
24827797: 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
- 24827797Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34051
- InChIKey
- RIXLKOHAWHYWMN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN3C(=O)NC(c1ccccc1)(c2ccccc2)C3(=O))Nc4cccnc4Cl
- Standard InChI
- InChI=1S/C22H17ClN4O3/c23-19-17(12-7-13-24-19)25-18(28)14-27-20(29)22(26-21(27)30,15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13H,14H2,(H,25,28)(H,26,30)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]CN2[CH]NC([CH]2)(c3ccccc3)c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.849 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.992
- 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 · 24827797