Structure of molecule 535

Molecule card · MolClass #535

LOPAC 00942

LOPAC 00942: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Hydralazine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
9351P.falciparum Sensitivity · compound_name
3637HSP90 PPI Inhibition · compound_name
103171825Liver Toxcicity · compound_name
MolClass ID
535
InChIKey
RPTUSVTUFVMDQK-UHFFFAOYSA-N
Canonical SMILES
NNc2nncc1ccccc12
Standard InChI
InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
Stored Murcko scaffold
n1ncc2ccccc2c1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
63.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
160.176 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.688
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 554

  • Toxicity Benchmark

    Dataset #5 · 304-20-1

  • P.falciparum Sensitivity

    Dataset #8 · 9351

  • HSP90 PPI Inhibition

    Dataset #9 · 3637

  • Liver Toxcicity

    Dataset #17 · 103171825