Molecule card · MolClass #25774
22404081
22404081: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22404081Antifungal Pump Inhibitors · compound_name22404081Mitochondrial Fusion · compound_name
- MolClass ID
- 25774
- InChIKey
- XGBLREWZNDNQQS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN1N=CC(=C(C1(=O))Cl)N3C2CC(CC(C)(C)C2)C3(C)
- Standard InChI
- InChI=1S/C17H24ClN3O3/c1-10-11-5-12(7-17(2,3)6-11)21(10)13-8-19-20(9-14(22)24-4)16(23)15(13)18/h8,10-12H,5-7,9H2,1-4H3
- Stored Murcko scaffold
- n1ncc(cc1)N2CC3CCCC2C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.844 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.987
- 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 · 22404081
Mitochondrial Fusion
Dataset #19 · 22404081