Molecule card · MolClass #26036
7974567
7974567: 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
- 7974567Antifungal Pump Inhibitors · compound_name7974567Mitochondrial Fusion · compound_name
- MolClass ID
- 26036
- InChIKey
- DOKPPGVQOZXVAX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(c1cccs1)[n+]([O-])c2CCCCCc2[n+]3([O-])
- Standard InChI
- InChI=1S/C14H16N2O2S/c1-10-14(13-8-5-9-19-13)16(18)12-7-4-2-3-6-11(12)15(10)17/h5,8-9H,2-4,6-7H2,1H3
- Stored Murcko scaffold
- s1cccc1-c2c[nH+]c3c([nH+]2)CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.419
- 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 · 7974567
Mitochondrial Fusion
Dataset #19 · 7974567