Molecule card · MolClass #29544
24798906
24798906: 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
- 24798906Antifungal Pump Inhibitors · compound_name24798906Mitochondrial Fusion · compound_name
- MolClass ID
- 29544
- InChIKey
- ONJCLVDPIZTGEX-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(CNC(=O)CC1C(=O)NCCN1(CC(C)(C)C))cn2
- Standard InChI
- InChI=1S/C16H27N5O2/c1-16(2,3)11-21-6-5-17-15(23)13(21)7-14(22)18-8-12-9-19-20(4)10-12/h9-10,13H,5-8,11H2,1-4H3,(H,17,23)(H,18,22)
- Stored Murcko scaffold
- n1cc(c[nH]1)CN[CH]CC2[CH]NCCN2
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.
- 24799366#39982
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.171
- 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 · 24798906
Mitochondrial Fusion
Dataset #19 · 24798906