Structure of molecule 11036

Molecule card · MolClass #11036

651209

651209: 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
651209HSP90 PPI Inhibition · compound_name
848753Mitochondrial Fusion · compound_name
MolClass ID
11036
InChIKey
LLQBXKOFZLBBNP-UHFFFAOYSA-N
Canonical SMILES
Nc1nc(NC(=O)CCCC(O)=O)nn1c2ccccc2
Standard InChI
InChI=1S/C13H15N5O3/c14-12-16-13(15-10(19)7-4-8-11(20)21)17-18(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,20,21)(H3,14,15,16,17,19)
Stored Murcko scaffold
n1cnn(c1)-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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
123.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.29 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.446
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 · 651209

  • Mitochondrial Fusion

    Dataset #19 · 848753