Molecule card · MolClass #27392
17388014
17388014: 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
- 17388014Antifungal Pump Inhibitors · compound_name17388014Mitochondrial Fusion · compound_name
- MolClass ID
- 27392
- InChIKey
- ZIPCVDHCAONNHX-UVTDQMKNSA-N
- Canonical SMILES
- CCCCCC#CC=C2Cn1c3ccccc3(nc1S2)
- Standard InChI
- InChI=1S/C17H18N2S/c1-2-3-4-5-6-7-10-14-13-19-16-12-9-8-11-15(16)18-17(19)20-14/h8-12H,2-5,13H2,1H3/b14-10-
- Stored Murcko scaffold
- n1c2ccccc2n3c1S[CH]C3
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
- 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
- 282.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.069
- 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 · 17388014
Mitochondrial Fusion
Dataset #19 · 17388014