Structure of molecule 3969

Molecule card · MolClass #3969

2212-99-9

2212-99-9: 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
3969
InChIKey
BIUVCPLWWOLECJ-UHFFFAOYSA-N
Canonical SMILES
CC2(C)(CC3C=C(C=O)C14(CC4(C(=O)OC1(O))(C3(C2))))
Standard InChI
InChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3
Stored Murcko scaffold
O1[CH]C23CC3(C=CC4CCCC42)C1

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
262.302 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.721
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 · 2212-99-9

  • Ames Categorization

    Dataset #6 · 2212-99-9