Structure of molecule 6382

Molecule card · MolClass #6382

83-26-1

83-26-1: 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
6382
InChIKey
RZKYEQDPDZUERB-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)C(=O)C1C(=O)c2ccccc2(C1(=O))
Standard InChI
InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3
Stored Murcko scaffold
c1ccc2[CH]C[CH]c2c1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
51.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
230.26 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.408
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 · 83-26-1

  • Ames Categorization

    Dataset #6 · 83-26-1