Molecule card · MolClass #26638
14729899
14729899: 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
- 14729899Antifungal Pump Inhibitors · compound_name14729899Mitochondrial Fusion · compound_name
- MolClass ID
- 26638
- InChIKey
- JMIXGRVNBOORFT-UHFFFAOYSA-N
- Canonical SMILES
- c2cc(Oc1cnns1)c(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C8H4Cl2N2OS/c9-5-2-1-3-6(8(5)10)13-7-4-11-12-14-7/h1-4H
- Stored Murcko scaffold
- n1ncc(Oc2ccccc2)s1
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.
- 24819201#38767
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.102 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.128
- 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 · 14729899
Mitochondrial Fusion
Dataset #19 · 14729899