Structure of molecule 38806

Molecule card · MolClass #38806

14728962

14728962: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14728962Mitochondrial Fusion · compound_name
MolClass ID
38806
InChIKey
GYPBJBQTPWWMLJ-OWOCOXBBSA-N
Canonical SMILES
CC1NC(=O)C(CCCN=C(N)N)NC(=O)c2cc(cc(c2(OCCC(NC1(=O))C(=O)NC(CC(=O)O)C(N)=O))I)[N+](=O)[O-]
Standard InChI
InChI=1S/C24H32IN9O10/c1-10-20(38)31-15(23(41)33-16(19(26)37)9-17(35)36)4-6-44-18-12(7-11(34(42)43)8-13(18)25)21(39)32-14(22(40)30-10)3-2-5-29-24(27)28/h7-8,10,14-16H,2-6,9H2,1H3,(H2,26,37)(H,30,40)(H,31,38)(H,32,39)(H,33,41)(H,35,36)(H4,27,28,29)/t10-,14-,15-,16?/m0/s1
Stored Murcko scaffold
O1c2ccccc2[CH]NC[CH]NC[CH]NCCC1

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
313.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
733.471 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.485
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 · 14728962