Molecule card · MolClass #37955

7976754

7976754: 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: 7976754Mitochondrial Fusion · compound_name
MolClass ID: 37955
InChIKey: KCROCFSAZNEFKQ-UHFFFAOYSA-N
Canonical SMILES: COc2c(cc1c(C)c(oc1c2Br)C(=O)O)Br
Standard InChI: InChI=1S/C11H8Br2O4/c1-4-5-3-6(12)10(16-2)7(13)9(5)17-8(4)11(14)15/h3H,1-2H3,(H,14,15)
Stored Murcko scaffold: o1ccc2ccccc12

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.

271-89-6#3944
NOCAS_M385#6775
109143-19-3#8143
109143-17-1#8555
109143-16-0#8636
109143-18-2#9072
109143-20-6#9073
1583840#10497
2891597#10509
1952270#11540
1918649#13224
1437437#13234
1985938#17260
1952382#17354
2070280#17597
K786-0015#24997
7975647#29865
24795319#30540
14746248#32308
853015#33125

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.986 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.385; 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 · 7976754