Molecule card · MolClass #26770
24820096
24820096: 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
- 24820096Antifungal Pump Inhibitors · compound_name24820096Mitochondrial Fusion · compound_name
- MolClass ID
- 26770
- InChIKey
- XKNOSZXVMIUGRV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnn2c(ccnc12)C3CC3
- Standard InChI
- InChI=1S/C10H11N3/c1-7-6-12-13-9(8-2-3-8)4-5-11-10(7)13/h4-6,8H,2-3H2,1H3
- Stored Murcko scaffold
- n1ccc(n2nccc12)C3CC3
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.
- 24819779#36242
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 173.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.241
- 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 · 24820096
Mitochondrial Fusion
Dataset #19 · 24820096