Molecule card · MolClass #18245
1939638
1939638: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17411589Antifungal Pump Inhibitors · compound_name17411589Mitochondrial Fusion · compound_name
- MolClass ID
- 18245
- InChIKey
- IVGNKGZQVRPTJT-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc3c(cc(C2C(C#N)C(N)NC1CCCCCC12)s3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H22N4O2S/c1-2-3-9-16-15(23(24)25)10-17(26-16)18-12-7-5-4-6-8-14(12)22-19(21)13(18)11-20/h10H,2-9H2,1H3,(H2,21,22)
- Stored Murcko scaffold
- n1ccc(-c2sccc2)c3c1CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.977
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1939638
Antifungal Pump Inhibitors
Dataset #18 · 17411589
Mitochondrial Fusion
Dataset #19 · 17411589