Structure of molecule 6778

Molecule card · MolClass #6778

92-36-4

92-36-4: 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

MolClass ID
6778
InChIKey
XRTJYEIMLZALBD-UHFFFAOYSA-N
Canonical SMILES
Cc2ccc3nc(c1ccc(N)cc1)sc3(c2)
Standard InChI
InChI=1S/C14H12N2S/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
Stored Murcko scaffold
n1c(sc2ccccc12)-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
67.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
240.325 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.124
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 · 92-36-4

  • Ames Categorization

    Dataset #6 · 92-36-4

  • Xenopus Actin Polymerization

    Dataset #12 · 1013997