Molecule card · MolClass #26892
24809230
24809230: 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
- 24809230Antifungal Pump Inhibitors · compound_name24809230Mitochondrial Fusion · compound_name
- MolClass ID
- 26892
- InChIKey
- NRHSBAOXHQSWIN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(=C(C=NN1C34(CC2CC(CC(C2)C3)C4))N5CCNCC5)Cl
- Standard InChI
- InChI=1S/C18H25ClN4O/c19-16-15(22-3-1-20-2-4-22)11-21-23(17(16)24)18-8-12-5-13(9-18)7-14(6-12)10-18/h11-14,20H,1-10H2
- Stored Murcko scaffold
- N1=CC(=C[CH]N1C23CC4CC(CC(C4)C2)C3)N5CCNCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.711
- 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 · 24809230
Mitochondrial Fusion
Dataset #19 · 24809230