Molecule card · MolClass #27780
14744198
14744198: 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
- 14744198Antifungal Pump Inhibitors · compound_name14744198Mitochondrial Fusion · compound_name
- MolClass ID
- 27780
- InChIKey
- QUUZUIMRZFXPLL-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=1C(NC(N2CCCCCC=12)=S)=NN4(c3ccccc3)
- Standard InChI
- InChI=1S/C16H16N4OS/c21-15-13-12-9-5-2-6-10-19(12)16(22)17-14(13)18-20(15)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,17,18,22)
- Stored Murcko scaffold
- n1c2N[CH]N3C(=c2cn1-c4ccccc4)CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.524
- 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 · 14744198
Mitochondrial Fusion
Dataset #19 · 14744198