Molecule card · MolClass #25605
22402066
22402066: 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
- 22402066Antifungal Pump Inhibitors · compound_name22402066Mitochondrial Fusion · compound_name
- MolClass ID
- 25605
- InChIKey
- LOZJWTGJGPLZCJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)[N+]1CCC2(CC1)(C(C#N)=C(N)NC(=C2(C#N))[S-])
- Standard InChI
- InChI=1S/C14H19N5S/c1-9(2)19-5-3-14(4-6-19)10(7-15)12(17)18-13(20)11(14)8-16/h9,18,20H,3-6,17H2,1-2H3
- Stored Murcko scaffold
- C1=CC2(C=CN1)CC[NH2+]CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.647
- 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 · 22402066
Mitochondrial Fusion
Dataset #19 · 22402066