Molecule card · MolClass #27967
24788734
24788734: 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
- 24788734Antifungal Pump Inhibitors · compound_name24788734Mitochondrial Fusion · compound_name
- MolClass ID
- 27967
- InChIKey
- GLOJOZSMLUKOKD-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4ccccc4(NC1(CCCC1)N3(N=C2CCCC2))
- Standard InChI
- InChI=1S/C17H21N3O/c21-16-14-9-3-4-10-15(14)18-17(11-5-6-12-17)20(16)19-13-7-1-2-8-13/h3-4,9-10,18H,1-2,5-8,11-12H2
- Stored Murcko scaffold
- N(=C1CCCC1)N2[CH]c3ccccc3NC24CCCC4
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
- 4
- 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
- 44.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.347
- 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 · 24788734
Mitochondrial Fusion
Dataset #19 · 24788734