Molecule card · MolClass #41336

24836536

24836536: 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: 24836536Mitochondrial Fusion · compound_name
MolClass ID: 41336
InChIKey: RCKPYLMXQJBGEV-UHFFFAOYSA-N
Canonical SMILES: COCCCN(C=2C(=O)NC(=O)N(Cc1ccccc1)C=2(N))C(NC(=O)C3(C)(CC3(Cl)Cl))=S
Standard InChI: InChI=1S/C21H25Cl2N5O4S/c1-20(12-21(20,22)23)17(30)26-19(33)27(9-6-10-32-2)14-15(24)28(18(31)25-16(14)29)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12,24H2,1-2H3,(H,25,29,31)(H,26,30,33)
Stored Murcko scaffold: [N]([CH]N[CH]C1CC1)C=2[CH]N[CH]N(C2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.189; 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 · 24836536