Structure of molecule 49486

Molecule card · MolClass #49486

24797103

24797103: 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
24797103Mitochondrial Fusion · compound_name
MolClass ID
49486
InChIKey
RKJOJIYXCKQCRM-UHFFFAOYSA-N
Canonical SMILES
COCCCNC(N1CCCN(CC1)c3nc2c(ccc(C)c2(C))cc3(C#N))=S
Standard InChI
InChI=1S/C22H29N5OS/c1-16-6-7-18-14-19(15-23)21(25-20(18)17(16)2)26-9-5-10-27(12-11-26)22(29)24-8-4-13-28-3/h6-7,14H,4-5,8-13H2,1-3H3,(H,24,29)
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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
96.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.565 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.482
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 · 24797103