Molecule card · MolClass #47022

17508877

17508877: 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: 17508877Mitochondrial Fusion · compound_name
MolClass ID: 47022
InChIKey: OHNDUBYZFBHKOY-UHFFFAOYSA-N
Canonical SMILES: CCC=2CC(O)(c1ccc(cc1)Br)N(N=2)C(=O)c3cccc(c3)Br
Standard InChI: InChI=1S/C18H16Br2N2O2/c1-2-16-11-18(24,13-6-8-14(19)9-7-13)22(21-16)17(23)12-4-3-5-15(20)10-12/h3-10,24H,2,11H2,1H3
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]c3ccccc3

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.

1939472#17932
1576345#18421
47204716#27617
47203206#30069
49644824#33220
17412335#40645
17387364#40812
22412413#41614
24790295#44213
17509157#45404
17508388#47074
24803088#47136
CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1#153332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 52.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.14 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.181; 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 · 17508877