Molecule card · MolClass #48954

24834076

24834076: 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: 24834076Mitochondrial Fusion · compound_name
MolClass ID: 48954
InChIKey: NKGPQCKQPBCEIH-UHFFFAOYSA-N
Canonical SMILES: C=C(C)CNC(NN=C2c3ccccc3(c1ccccc12))=S
Standard InChI: InChI=1S/C18H17N3S/c1-12(2)11-19-18(22)21-20-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10H,1,11H2,2H3,(H2,19,21,22)
Stored Murcko scaffold: c1ccc-2c(c1)[CH]c3ccccc32

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.

TILORONE#2137
486-25-9#2462
3096-52-4#7762
42135-22-8#8181
746-53-2#8286
129-79-3#8579
31551-45-8#8599
2068324#17217
24827574#32717
49665264#33037
47194552#33622
14727976#51799
4244884#52175
JFD 01192#80482
RJC 01781#80632
JFD 01196#81015
RJC 00507#81180
RJC 01747#81189
Oc1ccc2c3ccccc3C(=O)c2c1#152068
Nc1cccc2c3ccccc3C(=O)c12#154336

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.04; 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 · 24834076