Molecule card · MolClass #28681
844533
844533: 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
- 844533Antifungal Pump Inhibitors · compound_name844533Mitochondrial Fusion · compound_name
- MolClass ID
- 28681
- InChIKey
- JBTJTOUYICDBPV-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCn2c(N)c(C#N)c1nc(C#N)c(C#N)nc12
- Standard InChI
- InChI=1S/C14H14N8/c1-21(2)4-3-5-22-13(18)9(6-15)12-14(22)20-11(8-17)10(7-16)19-12/h3-5,18H2,1-2H3
- Stored Murcko scaffold
- n1ccnc2[nH]ccc12
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.
- 1261424#17903
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 131.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.057
- 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 · 844533
Mitochondrial Fusion
Dataset #19 · 844533