Molecule card · MolClass #31534
24828058
24828058: 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
- 24828058Antifungal Pump Inhibitors · compound_name24828058Mitochondrial Fusion · compound_name
- MolClass ID
- 31534
- InChIKey
- QIKHZOPXJAKJAN-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)N3c1ccccc1SC3(=C2(C#N))
- Standard InChI
- InChI=1S/C13H8N2OS/c1-8-6-12(16)15-10-4-2-3-5-11(10)17-13(15)9(8)7-14/h2-6H,1H3
- Stored Murcko scaffold
- S1c2ccccc2N3[CH]C=CC=C13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.811
- 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 · 24828058
Mitochondrial Fusion
Dataset #19 · 24828058