Structure of molecule 41608

Molecule card · MolClass #41608

17512140

17512140: 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
17512140Mitochondrial Fusion · compound_name
MolClass ID
41608
InChIKey
NWKXOWQJRNAVKE-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(CC(=O)N2N=C(C)CC2(O)(c1cccnc1))cc3(OC)
Standard InChI
InChI=1S/C19H21N3O4/c1-13-11-19(24,15-5-4-8-20-12-15)22(21-13)18(23)10-14-6-7-16(25-2)17(9-14)26-3/h4-9,12,24H,10-11H2,1-3H3
Stored Murcko scaffold
n1cccc(c1)C2N(N=CC2)[CH]Cc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
84.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.454
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 · 17512140