Molecule card · MolClass #48632

17513768

17513768: 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: 17513768Mitochondrial Fusion · compound_name
MolClass ID: 48632
InChIKey: BFEJISZMPJSCAR-UZLDWMDBSA-N
Canonical SMILES: Cc1ccc(cc1)N2C(=O)C4C(C2(=O))C5c6ccccc6(C=NN5(C4(C(=O)c3ccc(cc3)Cl)))
Standard InChI: InChI=1S/C27H20ClN3O3/c1-15-6-12-19(13-7-15)30-26(33)21-22(27(30)34)24(25(32)16-8-10-18(28)11-9-16)31-23(21)20-5-3-2-4-17(20)14-29-31/h2-14,21-24H,1H3/t21-,22+,23?,24-/m0/s1
Stored Murcko scaffold: N1=Cc2ccccc2C3N1C([CH]c4ccccc4)C5[CH]N([CH]C53)c6ccccc6

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.

17513884#34973
17513782#47628

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 70.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.92 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.781; 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 · 17513768