Molecule card · MolClass #28155
7969796
7969796: 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
- 7969796Antifungal Pump Inhibitors · compound_name7969796Mitochondrial Fusion · compound_name
- MolClass ID
- 28155
- InChIKey
- QCXMLXHUMBGFCY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)C2=CN=C1N(CCS1)C2(=O)
- Standard InChI
- InChI=1S/C10H11N3O2S/c1-2-3-11-8(14)7-6-12-10-13(9(7)15)4-5-16-10/h2,6H,1,3-5H2,(H,11,14)
- Stored Murcko scaffold
- N=1C=C[CH]N2C1SCC2
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.
- ZINC14031963#23717
- 24819752#36977
- 4246208#37959
- CCOC(=O)C1=CN=C2SCCN2C1=O#154852
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.016
- 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 · 7969796
Mitochondrial Fusion
Dataset #19 · 7969796