Molecule card · MolClass #29482
24817024
24817024: 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
- 24817024Antifungal Pump Inhibitors · compound_name24817024Mitochondrial Fusion · compound_name
- MolClass ID
- 29482
- InChIKey
- OFNMEOBKIXDRHH-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2C(=O)C(C#N)=C(C=C2(c1ccccc1))SC
- Standard InChI
- InChI=1S/C16H16N2OS/c1-3-9-18-14(12-7-5-4-6-8-12)10-15(20-2)13(11-17)16(18)19/h4-8,10H,3,9H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.101
- 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 · 24817024
Mitochondrial Fusion
Dataset #19 · 24817024