Molecule card · MolClass #29308
7977996
7977996: 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
- 7977996Antifungal Pump Inhibitors · compound_name7977996Mitochondrial Fusion · compound_name
- MolClass ID
- 29308
- InChIKey
- KKUQCSKFYZAODQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)CSc2cn3CCCc3(n2))Cl
- Standard InChI
- InChI=1S/C13H13ClN2S/c14-11-5-2-1-4-10(11)9-17-13-8-16-7-3-6-12(16)15-13/h1-2,4-5,8H,3,6-7,9H2
- Stored Murcko scaffold
- n1c(SCc2ccccc2)cn3c1CCC3
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.
- 7972899#37975
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.775 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.613
- 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 · 7977996
Mitochondrial Fusion
Dataset #19 · 7977996