Structure of molecule 5076

Molecule card · MolClass #5076

81407-76-3

81407-76-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
5076
InChIKey
PIKQVDHHJWKTME-UHFFFAOYSA-N
Canonical SMILES
CC=CC1=CC(=O)C23(CC3(C(C)(C)OC2(O)(C1(=O))))
Standard InChI
InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3
Stored Murcko scaffold
O1CC2CC32[CH]C=C[CH]C13

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
63.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.275 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.72
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 · 81407-76-3