Structure of molecule 41329

Molecule card · MolClass #41329

24788678

24788678: 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
24788678Mitochondrial Fusion · compound_name
MolClass ID
41329
InChIKey
DDDYBLNGANVLSM-UHFFFAOYSA-N
Canonical SMILES
CC(C)N1CC2=C(C1(=O))C(NC(=O)N2(C))c3ccc(O)cc3
Standard InChI
InChI=1S/C16H19N3O3/c1-9(2)19-8-12-13(15(19)21)14(17-16(22)18(12)3)10-4-6-11(20)7-5-10/h4-7,9,14,20H,8H2,1-3H3,(H,17,22)
Stored Murcko scaffold
[N]1[CH]NC(c2ccccc2)C=3[CH][N]CC13

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
72.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.341 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.642
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 · 24788678