Molecule card · MolClass #48892

24841521

24841521: 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: 24841521Mitochondrial Fusion · compound_name
MolClass ID: 48892
InChIKey: BFJMLSQDUXDYEI-JTAQYXEDSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccc(cc1)Br)C2(CCCO))C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C23H26BrNO4/c1-2-28-23-19(9-6-14-26)20(16-10-12-17(24)13-11-16)15-21(29-23)22(27)25-18-7-4-3-5-8-18/h3-5,7-8,10-13,15,19-20,23,26H,2,6,9,14H2,1H3,(H,25,27)/t19-,20-,23-/m0/s1
Stored Murcko scaffold: O1C([CH]Nc2ccccc2)=CC(c3ccccc3)CC1

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.

2020618#11574
2021698#11579
24841587#34545
24841584#48891

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.675; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24841521