Molecule card · MolClass #32660
24819237
24819237: 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
- 24819237Antifungal Pump Inhibitors · compound_name24819237Mitochondrial Fusion · compound_name
- MolClass ID
- 32660
- InChIKey
- ITQAUMPSDDREDA-UHFFFAOYSA-N
- Canonical SMILES
- N=C(COc1ncn(n1)c2ccccc2)NS(=O)(=O)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C16H13Cl2N5O3S/c17-11-6-7-14(13(18)8-11)27(24,25)22-15(19)9-26-16-20-10-23(21-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,19,22)
- Stored Murcko scaffold
- n1cn(nc1OC[CH]NSc2ccccc2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.835
- 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 · 24819237
Mitochondrial Fusion
Dataset #19 · 24819237