Structure of molecule 2480

Molecule card · MolClass #2480

484-23-1

484-23-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
103210497Liver Toxcicity · compound_name
MolClass ID
2480
InChIKey
VQKLRVZQQYVIJW-UHFFFAOYSA-N
Canonical SMILES
NNc2nnc(NN)c1ccccc12
Standard InChI
InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)
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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
101.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
190.206 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.17
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 484-23-1

  • Ames Categorization

    Dataset #6 · 484-23-1

  • Liver Toxcicity

    Dataset #17 · 103210497