Structure of molecule 49484

Molecule card · MolClass #49484

24796595

24796595: 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
24796595Mitochondrial Fusion · compound_name
MolClass ID
49484
InChIKey
IQJWDDXJWWUXPJ-UHFFFAOYSA-N
Canonical SMILES
CCOCCCNC(N1CCCN(CC1)c3nc2c(ccc(C)c2(C))cc3(C#N))=S
Standard InChI
InChI=1S/C23H31N5OS/c1-4-29-14-5-9-25-23(30)28-11-6-10-27(12-13-28)22-20(16-24)15-19-8-7-17(2)18(3)21(19)26-22/h7-8,15H,4-6,9-14H2,1-3H3,(H,25,30)
Stored Murcko scaffold
n1c2ccccc2ccc1N3CC[N]CCC3

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
6
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
96.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
425.592 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.905
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 · 24796595