Molecule card · MolClass #49240

24815426

24815426: 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: 24815426Mitochondrial Fusion · compound_name
MolClass ID: 49240
InChIKey: PZVSELRBAXGMPQ-UHFFFAOYSA-N
Canonical SMILES: CCc1cccc(c1)NC(N2CCC(C2)c3ccccc3)=S
Standard InChI: InChI=1S/C19H22N2S/c1-2-15-7-6-10-18(13-15)20-19(22)21-12-11-17(14-21)16-8-4-3-5-9-16/h3-10,13,17H,2,11-12,14H2,1H3,(H,20,22)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2CCC(c3ccccc3)C2

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.

24815216#49294
24789204#49634
24788717#49636
24781794#49802

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.161; 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 · 24815426