Structure of molecule 5680

Molecule card · MolClass #5680

55610-00-9

55610-00-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
5680
InChIKey
KPVDACWQNCRKTG-UHFFFAOYSA-N
Canonical SMILES
O=C2Nc3cc1ccccc1c4c5OCOc5(cc2c34)
Standard InChI
InChI=1S/C16H9NO3/c18-16-10-6-12-15(20-7-19-12)14-9-4-2-1-3-8(9)5-11(17-16)13(10)14/h1-6H,7H2,(H,17,18)
Stored Murcko scaffold
O1c2cc3c[nH]c4cc5ccccc5c(c2OC1)c34

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
0
CDK 2.12 · 2026-08-19
Topological polar surface area
47.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.248 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.992
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 · 55610-00-9

  • Ames Categorization

    Dataset #6 · 55610-00-9