Molecule card · MolClass #25712
3715116
3715116: 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
- 3715116Antifungal Pump Inhibitors · compound_name3715116Mitochondrial Fusion · compound_name
- MolClass ID
- 25712
- InChIKey
- ZETWHUQIVXOREE-UHFFFAOYSA-N
- Canonical SMILES
- N#CNC1=NCN(CN1)Cc2ccccc2
- Standard InChI
- InChI=1S/C11H13N5/c12-7-13-11-14-8-16(9-15-11)6-10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H2,13,14,15)
- Stored Murcko scaffold
- N1=CNCN(C1)Cc2ccccc2
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.
- I.CSC1NCN(CN=1)Cc1ccccc1#154456
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.505
- 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 · 3715116
Mitochondrial Fusion
Dataset #19 · 3715116