Molecule card · MolClass #46904

24812686

24812686: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24812686Mitochondrial Fusion · compound_name
MolClass ID: 46904
InChIKey: PBMVZXBUWLFUMN-PDGQHHTCSA-N
Canonical SMILES: CC(C)C2CCC(C)C(=Cc1ccc(cc1)NC(=O)CCC(=O)O)C2(=O)
Standard InChI: InChI=1S/C21H27NO4/c1-13(2)17-9-4-14(3)18(21(17)26)12-15-5-7-16(8-6-15)22-19(23)10-11-20(24)25/h5-8,12-14,17H,4,9-11H2,1-3H3,(H,22,23)(H,24,25)/b18-12-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]CCCC2

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.

24818815#28494
CC(C)C1CCC(C)C(=Cc2ccc(N)cc2)C1=O#153399
CC(C)C1CCC(C)C(=Cc2ccc(NC(=O)CCC(O)=O)cc2)C1=O#153425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 83.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.227; 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.

Mitochondrial Fusion
Dataset #19 · 24812686