Molecule card · MolClass #43153

857017

857017: 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: 857017Mitochondrial Fusion · compound_name
MolClass ID: 43153
InChIKey: FYRLJUJGNGSBEC-MFCZKXCZSA-N
Canonical SMILES: CCOC(=O)C3(C#N)(C1C=CC(=CN1C(C(N)=O)C3(c2cccc(c2)Cl))C(N)=O)
Standard InChI: InChI=1S/C20H19ClN4O4/c1-2-29-19(28)20(10-22)14-7-6-12(17(23)26)9-25(14)16(18(24)27)15(20)11-4-3-5-13(21)8-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15-,16+,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2CN3C=CC=CC3C2

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.

857881#41871
14742411#41953

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.843 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.944; 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 · 857017