Structure of molecule 4683

Molecule card · MolClass #4683

57074-51-8

57074-51-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
4683
InChIKey
PYINVOHSOZSEPB-UHFFFAOYSA-N
Canonical SMILES
CC1CC3OC(=O)C(=C)C3(CC2(C)(C(O)OC(O)CC12))
Standard InChI
InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3
Stored Murcko scaffold
O1CCC2CCC3O[CH][CH]C3CC2C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
75.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.333 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.36
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 · 57074-51-8