Structure of molecule 49080

Molecule card · MolClass #49080

24811688

24811688: 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
24811688Mitochondrial Fusion · compound_name
MolClass ID
49080
InChIKey
OOJYVOXEFZVRNL-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1)NC(N3CCCN(Cc2cc(C)ccc2(C))C3)=S
Standard InChI
InChI=1S/C22H29N3OS/c1-4-26-21-10-8-20(9-11-21)23-22(27)25-13-5-12-24(16-25)15-19-14-17(2)6-7-18(19)3/h6-11,14H,4-5,12-13,15-16H2,1-3H3,(H,23,27)
Stored Murcko scaffold
c1ccc(cc1)N[CH]N2CN(Cc3ccccc3)CCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
59.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.552 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.434
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24811688