Structure of molecule 3707

Molecule card · MolClass #3707

13395-02-3

13395-02-3: 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
3707
InChIKey
MXOKGWUJNGEKBH-UHFFFAOYSA-N
Canonical SMILES
COc5cccc2c5(cc3NC(=O)c4cc1OCOc1c2c34)
Standard InChI
InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19)
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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
56.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
293.274 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.907
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 · 13395-02-3

  • Ames Categorization

    Dataset #6 · 13395-02-3