Molecule card · MolClass #31801
24835004
24835004: 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
- 24835004Antifungal Pump Inhibitors · compound_name24835004Mitochondrial Fusion · compound_name
- MolClass ID
- 31801
- InChIKey
- UIJRPRUMUPALIN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cn1nc(C)c(C(=O)O)c1Cl
- Standard InChI
- InChI=1S/C9H13ClN2O2/c1-5(2)4-12-8(10)7(9(13)14)6(3)11-12/h5H,4H2,1-3H3,(H,13,14)
- Stored Murcko scaffold
- n1ccc[nH]1
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.
- LOPAC 01028#657
- Betazole hydrochloride#1862
- 11957593#9452
- 3120002#14803
- 1911959#16292
- 2061230#16673
- 1943210#17206
- ZINC31013328#23540
- ZINC26511548#23704
- ZINC22285238#23822
- R304-0004#24588
- 103406649#25275
- 3711533#25684
- 26727523#25868
- 24824386#25918
- 24818543#26149
- 24821096#26256
- 24802869#26340
- 3712913#26924
- 26725696#27290
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.021
- 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 · 24835004
Mitochondrial Fusion
Dataset #19 · 24835004