Molecule card · MolClass #27582
16953107
16953107: 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
- 16953107Antifungal Pump Inhibitors · compound_name16953107Mitochondrial Fusion · compound_name
- MolClass ID
- 27582
- InChIKey
- YGDFYTXKTIMKDV-UHFFFAOYSA-N
- Canonical SMILES
- CCC1CCC2(CC1)(NNC(NN2)=S)
- Standard InChI
- InChI=1S/C9H18N4S/c1-2-7-3-5-9(6-4-7)12-10-8(14)11-13-9/h7,12-13H,2-6H2,1H3,(H2,10,11,14)
- Stored Murcko scaffold
- [CH]1NNC2(NN1)CCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.231
- 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 · 16953107
Mitochondrial Fusion
Dataset #19 · 16953107