Molecule card · MolClass #28081
857172
857172: 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
- 857172Antifungal Pump Inhibitors · compound_name857172Mitochondrial Fusion · compound_name
- MolClass ID
- 28081
- InChIKey
- MHAFDPMWMXGCQH-ZGTCLIOFSA-N
- Canonical SMILES
- CCC(=O)NC1CC(CC=C1(C))C(C)(C)NC(=O)CC
- Standard InChI
- InChI=1S/C16H28N2O2/c1-6-14(19)17-13-10-12(9-8-11(13)3)16(4,5)18-15(20)7-2/h8,12-13H,6-7,9-10H2,1-5H3,(H,17,19)(H,18,20)/t12?,13-/m1/s1
- Stored Murcko scaffold
- C1=CCCCC1
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.
- LOPAC 01151#926
- LOPAC 01183#982
- LOPAC 01185#1002
- 14901-07-6#2660
- 138-59-0#2686
- 116-31-4#3071
- 98-55-5#3084
- NOCAS_M392#3381
- 127-47-9#4276
- 97-42-7#4281
- NOCAS_M520#4731
- 68-26-8#5112
- 7779-30-8#5577
- 5989-27-5#5875
- 4273-73-8#6144
- 110-83-8#6151
- 1107-26-2#6195
- 18031-40-8#7032
- 79-81-2#7126
- 1107-26-2#7879
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.685
- 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 · 857172
Mitochondrial Fusion
Dataset #19 · 857172