Molecule card · MolClass #31613
24818313
24818313: 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
- 24818313Antifungal Pump Inhibitors · compound_name24818313Mitochondrial Fusion · compound_name
- MolClass ID
- 31613
- InChIKey
- URMFEDCVPQQNFI-UHFFFAOYSA-N
- Canonical SMILES
- CCC(O)c1c(nn(C)c1Cl)c2ccccc2
- Standard InChI
- InChI=1S/C13H15ClN2O/c1-3-10(17)11-12(15-16(2)13(11)14)9-7-5-4-6-8-9/h4-8,10,17H,3H2,1-2H3
- Stored Murcko scaffold
- n1[nH]ccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 38.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.724 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.115
- 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 · 24818313
Mitochondrial Fusion
Dataset #19 · 24818313