Molecule card · MolClass #42822

4241794

4241794: 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: 4241794Mitochondrial Fusion · compound_name
MolClass ID: 42822
InChIKey: WZMMPCKKFCMQJC-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)c2c(c1c(COC)cc(C)nc1s2)n3cccc3
Standard InChI: InChI=1S/C19H23N3O2S/c1-4-5-8-20-18(23)17-16(22-9-6-7-10-22)15-14(12-24-3)11-13(2)21-19(15)25-17/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,20,23)
Stored Murcko scaffold: n1cccc2c1scc2-n3cccc3

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.

24811067#27135
17402847#27736
17403034#40416
17409496#42580

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.029; 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 · 4241794