Structure of molecule 50746

Molecule card · MolClass #50746

17433674

17433674: 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
17433674Mitochondrial Fusion · compound_name
MolClass ID
50746
InChIKey
IHLQVRGYCNKFET-UHFFFAOYSA-N
Canonical SMILES
CCC(C)c1ccc(cc1)NC(NC2CCN(CC2)Cc3ccccc3)=S
Standard InChI
InChI=1S/C23H31N3S/c1-3-18(2)20-9-11-21(12-10-20)24-23(27)25-22-13-15-26(16-14-22)17-19-7-5-4-6-8-19/h4-12,18,22H,3,13-17H2,1-2H3,(H2,24,25,27)
Stored Murcko scaffold
c1ccc(cc1)N[CH]NC2CCN(Cc3ccccc3)CC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
59.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.579 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.771
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 · 17433674