Molecule card · MolClass #40922

4262029

4262029: 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: 4262029Mitochondrial Fusion · compound_name
MolClass ID: 40922
InChIKey: WSMCEMVCQQSUQF-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC4=C(CO1)C(N=C(c2ccccc2)N4(CCN3CCOCC3))=S)
Standard InChI: InChI=1S/C21H27N3O2S/c1-21(2)14-18-17(15-26-21)20(27)22-19(16-6-4-3-5-7-16)24(18)9-8-23-10-12-25-13-11-23/h3-7H,8-15H2,1-2H3
Stored Murcko scaffold: N=1[CH]C2=C(N(C1c3ccccc3)CCN4CCOCC4)CCOC2

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.

4264739#41859
4259808#43163

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.339; 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 · 4262029