Structure of molecule 41094

Molecule card · MolClass #41094

22414959

22414959: 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
22414959Mitochondrial Fusion · compound_name
MolClass ID
41094
InChIKey
HTETVHFZSGIYQT-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(=O)C=C(C1)NNC(=O)c2ccc(N)cc2)
Standard InChI
InChI=1S/C15H19N3O2/c1-15(2)8-12(7-13(19)9-15)17-18-14(20)10-3-5-11(16)6-4-10/h3-7,17H,8-9,16H2,1-2H3,(H,18,20)
Stored Murcko scaffold
c1ccc(cc1)[CH]NNC2=C[CH]CCC2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
84.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.331 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.231
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 · 22414959