Molecule card · MolClass #48120

862403

862403: 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: 862403Mitochondrial Fusion · compound_name
MolClass ID: 48120
InChIKey: XZJCIOXRRBJGSH-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4OC=5C(=O)N(Cc1ccco1)C(c2cccc(c2)Br)C=5(C(=O)c4(c3))
Standard InChI: InChI=1S/C23H16BrNO4/c1-13-7-8-18-17(10-13)21(26)19-20(14-4-2-5-15(24)11-14)25(23(27)22(19)29-18)12-16-6-3-9-28-16/h2-11,20H,12H2,1H3
Stored Murcko scaffold: o1cccc1CN2[CH]C=3Oc4ccccc4[CH]C3C2c5ccccc5

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.

866064#32100
863241#46393

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.099; 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 · 862403