Structure of molecule 43233

Molecule card · MolClass #43233

14733290

14733290: 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
14733290Mitochondrial Fusion · compound_name
MolClass ID
43233
InChIKey
RAZUXTHZWVLBHD-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C4CC(=NN4(C(=O)CSC3=NN2CCCC(=O)N=C2S3))c5cccs5
Standard InChI
InChI=1S/C22H21N5O3S3/c1-30-15-8-6-14(7-9-15)17-12-16(18-4-3-11-31-18)24-27(17)20(29)13-32-22-25-26-10-2-5-19(28)23-21(26)33-22/h3-4,6-9,11,17H,2,5,10,12-13H2,1H3
Stored Murcko scaffold
N=1[CH]CCCN2N=C(SC12)SC[CH]N3N=C(c4sccc4)CC3c5ccccc5

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
165.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
499.633 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.238
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 · 14733290