Structure of molecule 6766

Molecule card · MolClass #6766

112022-13-6

112022-13-6: 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
6766
InChIKey
VCQVKFPYRYCJQL-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCNC(=O)c2cccc1Oc3ccccc3(Nc12)
Standard InChI
InChI=1S/C17H19N3O2/c1-20(2)11-10-18-17(21)12-6-5-9-15-16(12)19-13-7-3-4-8-14(13)22-15/h3-9,19H,10-11H2,1-2H3,(H,18,21)
Stored Murcko scaffold
O1c2ccccc2Nc3ccccc13

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
53.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
297.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.759
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 · 112022-13-6

  • Ames Categorization

    Dataset #6 · 112022-13-6