Molecule card · MolClass #28315
24786450
24786450: 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
- 24786450Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28315
- InChIKey
- JUXREEKKEQSOCU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n4cc(CNCc3c(nc2ccc(cn23)Cl)C(=O)N(C)C)cn4
- Standard InChI
- InChI=1S/C22H23ClN6O2/c1-27(2)22(30)21-19(28-14-16(23)7-8-20(28)26-21)12-24-10-15-11-25-29(13-15)17-5-4-6-18(9-17)31-3/h4-9,11,13-14,24H,10,12H2,1-3H3
- Stored Murcko scaffold
- n1cc(n2ccccc12)CNCc3cnn(c3)-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.911 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.424
- 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 · 24786450