Molecule card · MolClass #41871

857881

857881: 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: 857881Mitochondrial Fusion · compound_name
MolClass ID: 41871
InChIKey: CHJWNHFNKBOQQK-OPOADAIRSA-N
Canonical SMILES: CC(C)OC(=O)C3C(c1ccc(cc1)Cl)C(C#N)(C(N)=O)C2C=CC(=CN23)C(N)=O
Standard InChI: InChI=1S/C21H21ClN4O4/c1-11(2)30-19(28)17-16(12-3-6-14(22)7-4-12)21(10-23,20(25)29)15-8-5-13(18(24)27)9-26(15)17/h3-9,11,15-17H,1-2H3,(H2,24,27)(H2,25,29)/t15-,16-,17+,21-/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.

14742411#41953
857017#43153

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: 428.87 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.404; 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 · 857881