Structure of molecule 3138

Molecule card · MolClass #3138

NOCAS_M475

NOCAS_M475: 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
103179009Liver Toxcicity · compound_name
MolClass ID
3138
InChIKey
ADIMAYPTOBDMTL-UHFFFAOYSA-N
Canonical SMILES
O=C2Nc1ccc(cc1C(=NC2(O))c3ccccc3)Cl
Standard InChI
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
Stored Murcko scaffold
N1=C(c2ccccc2)c3ccccc3N[CH]C1

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
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
61.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
286.714 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.273
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.

  • Toxicity Benchmark

    Dataset #5 · NOCAS_M475

  • Ames Categorization

    Dataset #6 · 604-75-1

  • Liver Toxcicity

    Dataset #17 · 103179009