Molecule card · MolClass #29358
4249592
4249592: 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
- 4249592Antifungal Pump Inhibitors · compound_name4249592Mitochondrial Fusion · compound_name
- MolClass ID
- 29358
- InChIKey
- CVHOFPYBBGTEFG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCC2=Nn3c4ccccc4(nc3(N(CCN1CCCCC1)C2(=O)))
- Standard InChI
- InChI=1S/C19H23N5O3/c25-17(26)9-8-15-18(27)23(13-12-22-10-4-1-5-11-22)19-20-14-6-2-3-7-16(14)24(19)21-15/h2-3,6-7H,1,4-5,8-13H2,(H,25,26)
- Stored Murcko scaffold
- N1=C[CH]N(c2nc3ccccc3n12)CCN4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.483
- 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 · 4249592
Mitochondrial Fusion
Dataset #19 · 4249592