Structure of molecule 49016

Molecule card · MolClass #49016

24811684

24811684: 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
24811684Mitochondrial Fusion · compound_name
MolClass ID
49016
InChIKey
NRPDUVMCEIKZIM-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)NC(N3CCCN(Cc2cc(C)ccc2(C))C3)=S
Standard InChI
InChI=1S/C21H27N3OS/c1-16-5-6-17(2)18(13-16)14-23-11-4-12-24(15-23)21(26)22-19-7-9-20(25-3)10-8-19/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,26)
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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
59.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.525 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.011
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 · 24811684