Structure of molecule 38037

Molecule card · MolClass #38037

14731043

14731043: 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
14731043Mitochondrial Fusion · compound_name
MolClass ID
38037
InChIKey
CTNQJSCSMAOUCZ-UHFFFAOYSA-N
Canonical SMILES
CC4(C)(Cc2c(cnn2(c1ccccc1))C(O)=C4(N=NC(=O)c3ccccc3))
Standard InChI
InChI=1S/C22H20N4O2/c1-22(2)13-18-17(14-23-26(18)16-11-7-4-8-12-16)19(27)20(22)24-25-21(28)15-9-5-3-6-10-15/h3-12,14,27H,13H2,1-2H3
Stored Murcko scaffold
N(=NC1=Cc2cnn(-c3ccccc3)c2CC1)[CH]c4ccccc4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
79.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.997
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 · 14731043