Structure of molecule 3340

Molecule card · MolClass #3340

57471-01-9

57471-01-9: 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
3340
InChIKey
HJFOOUMUEFZBDQ-UHFFFAOYSA-N
Canonical SMILES
CC(=O)c1cc(ccc1(OCC(O)CNC(C)(C)C))NC(=O)NC(C)(C)C
Standard InChI
InChI=1S/C20H33N3O4/c1-13(24)16-10-14(22-18(26)23-20(5,6)7)8-9-17(16)27-12-15(25)11-21-19(2,3)4/h8-10,15,21,25H,11-12H2,1-7H3,(H2,22,23,26)
Stored Murcko scaffold
c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
99.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.494 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.25
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 57471-01-9

  • Ames Categorization

    Dataset #6 · 57471-01-9