Molecule card · MolClass #27873
24796833
24796833: 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
- 24796833Antifungal Pump Inhibitors · compound_name24796833Mitochondrial Fusion · compound_name
- MolClass ID
- 27873
- InChIKey
- NDRLNUXUTDGJLJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1C3=C(O)CCCC3(=Nc2nc(nn12)SC)
- Standard InChI
- InChI=1S/C11H14N4OS/c1-6-9-7(4-3-5-8(9)16)12-10-13-11(17-2)14-15(6)10/h6,16H,3-5H2,1-2H3
- Stored Murcko scaffold
- n1cnn2c1N=C3C(=CCCC3)C2
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
- 4
- 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
- 88.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.348
- 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 · 24796833
Mitochondrial Fusion
Dataset #19 · 24796833