Structure of molecule 38031

Molecule card · MolClass #38031

17407022

17407022: 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
17407022Mitochondrial Fusion · compound_name
MolClass ID
38031
InChIKey
ITZISJJTUNFAFL-UHFFFAOYSA-N
Canonical SMILES
CCCCn2nc1cc(ccc1c2(OCC))C(=O)NC4CCc3ccccc34
Standard InChI
InChI=1S/C23H27N3O2/c1-3-5-14-26-23(28-4-2)19-12-10-17(15-21(19)25-26)22(27)24-20-13-11-16-8-6-7-9-18(16)20/h6-10,12,15,20H,3-5,11,13-14H2,1-2H3,(H,24,27)
Stored Murcko scaffold
n1[nH]cc2ccc([CH]NC3c4ccccc4CC3)cc12

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
56.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.48 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.867
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 · 17407022