Molecule card · MolClass #51239

17388477

17388477: 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: 17388477Mitochondrial Fusion · compound_name
MolClass ID: 51239
InChIKey: JCIVNYNONXFQPG-UHFFFAOYSA-N
Canonical SMILES: C=CCN(C(=O)c1cccc(c1)S(=O)(=O)N2CCN(C)CC2)c3nc(cs3)c4ccccc4
Standard InChI: InChI=1S/C24H26N4O3S2/c1-3-12-28(24-25-22(18-32-24)19-8-5-4-6-9-19)23(29)20-10-7-11-21(17-20)33(30,31)27-15-13-26(2)14-16-27/h3-11,17-18H,1,12-16H2,2H3
Stored Murcko scaffold: [N]([CH]c1cccc(SN2CCNCC2)c1)c3nc(cs3)-c4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.317; 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 · 17388477