Molecule card · MolClass #48877

22401465

22401465: 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: 22401465Mitochondrial Fusion · compound_name
MolClass ID: 48877
InChIKey: CCPNBNPNOBGXFV-BZZOAKBMSA-N
Canonical SMILES: CCCC(=O)N=C5N(c1ccc(cc1)c3nc2ccc(C)cc2s3)C4CS(=O)(=O)CC4S5
Standard InChI: InChI=1S/C23H23N3O3S3/c1-3-4-21(27)25-23-26(18-12-32(28,29)13-20(18)31-23)16-8-6-15(7-9-16)22-24-17-10-5-14(2)11-19(17)30-22/h5-11,18,20H,3-4,12-13H2,1-2H3/b25-23-
Stored Murcko scaffold: n1c(sc2ccccc12)-c3ccc(cc3)N4[CH]SC5CSCC45

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.

22401506#45085
22402557#48609

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.972; 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 · 22401465