Structure of molecule 10392

Molecule card · MolClass #10392

3244778

3244778: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
3244778HSP90 PPI Inhibition · compound_name
4251042Mitochondrial Fusion · compound_name
MolClass ID
10392
InChIKey
YZWKOVLMMJEJLP-UHFFFAOYSA-N
Canonical SMILES
CCc1ccccc1N(CC)C(=O)CCc2nc(no2)c3ccc(C)cc3
Standard InChI
InChI=1S/C22H25N3O2/c1-4-17-8-6-7-9-19(17)25(5-2)21(26)15-14-20-23-22(24-27-20)18-12-10-16(3)11-13-18/h6-13H,4-5,14-15H2,1-3H3
Stored Murcko scaffold
n1oc(nc1-c2ccccc2)CC[CH][N]c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
59.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.805
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.

  • HSP90 PPI Inhibition

    Dataset #9 · 3244778

  • Mitochondrial Fusion

    Dataset #19 · 4251042