Structure of molecule 45653

Molecule card · MolClass #45653

24809198

24809198: 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
24809198Mitochondrial Fusion · compound_name
MolClass ID
45653
InChIKey
YUDZQYAZAWXVKP-UHFFFAOYSA-N
Canonical SMILES
CC(C)C(=O)NN(c1ccccc1)C(=O)c2cc(C)sc2
Standard InChI
InChI=1S/C16H18N2O2S/c1-11(2)15(19)17-18(14-7-5-4-6-8-14)16(20)13-9-12(3)21-10-13/h4-11H,1-3H3,(H,17,19)
Stored Murcko scaffold
[N]([CH]c1cscc1)c2ccccc2

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
4
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
77.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.517
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 · 24809198