Molecule card · MolClass #26440
14727037
14727037: 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
- 14727037Antifungal Pump Inhibitors · compound_name14727037Mitochondrial Fusion · compound_name
- MolClass ID
- 26440
- InChIKey
- FDCHQQRWMIFTBC-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)NN2C=NC=3c4ccccc4(CC1(CCCCC1)C=3(C2(=O)))
- Standard InChI
- InChI=1S/C21H25N3O2/c1-2-8-17(25)23-24-14-22-19-16-10-5-4-9-15(16)13-21(18(19)20(24)26)11-6-3-7-12-21/h4-5,9-10,14H,2-3,6-8,11-13H2,1H3,(H,23,25)
- Stored Murcko scaffold
- n1cnc2-c3ccccc3CC4(c2c1)CCCCC4
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.
- 1223759#13403
- 14727043#45280
- 848363#52489
- NC(=O)CSC1=NC2c3ccccc3CC3(CCCCC3)C=2C(=O)N1CC=C#151389
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.668
- 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 · 14727037
Mitochondrial Fusion
Dataset #19 · 14727037