Molecule card · MolClass #32358
3715966
3715966: 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
- 3715966Antifungal Pump Inhibitors · compound_name3715966Mitochondrial Fusion · compound_name
- MolClass ID
- 32358
- InChIKey
- XHKLBOSRVAECEX-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C3C=4CCCCC=4(Nc2ncnn23)
- Standard InChI
- InChI=1S/C15H16N4/c1-2-6-11(7-3-1)14-12-8-4-5-9-13(12)18-15-16-10-17-19(14)15/h1-3,6-7,10,14H,4-5,8-9H2,(H,16,17,18)
- Stored Murcko scaffold
- n1cnn2c1NC3=C(CCCC3)C2c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.736
- 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 · 3715966
Mitochondrial Fusion
Dataset #19 · 3715966