Structure of molecule 11055

Molecule card · MolClass #11055

650135

650135: 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
650135HSP90 PPI Inhibition · compound_name
847726Mitochondrial Fusion · compound_name
MolClass ID
11055
InChIKey
IZLGEHNAGAEFMY-UHFFFAOYSA-N
Canonical SMILES
Cc3cccc(NC(=O)Cn1nnc(n1)c2cccs2)c3(C)
Standard InChI
InChI=1S/C15H15N5OS/c1-10-5-3-6-12(11(10)2)16-14(21)9-20-18-15(17-19-20)13-7-4-8-22-13/h3-8H,9H2,1-2H3,(H,16,21)
Stored Murcko scaffold
n1nn(nc1-c2sccc2)C[CH]Nc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
100.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.379 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.741
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 · 650135

  • Mitochondrial Fusion

    Dataset #19 · 847726