Molecule card · MolClass #26270
7972914
7972914: 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
- 7972914Antifungal Pump Inhibitors · compound_name7972914Mitochondrial Fusion · compound_name
- MolClass ID
- 26270
- InChIKey
- JCPGPXIPUOJEBQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCCc1c(ccs1)N2
- Standard InChI
- InChI=1S/C8H9NOS/c10-8-3-1-2-7-6(9-8)4-5-11-7/h4-5H,1-3H2,(H,9,10)
- Stored Murcko scaffold
- s1ccc2N[CH]CCCc12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 167.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.523
- 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 · 7972914
Mitochondrial Fusion
Dataset #19 · 7972914