Structure of molecule 3275

Molecule card · MolClass #3275

57074-49-4

57074-49-4: 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
3275
InChIKey
WDKVUEQXCCWTIJ-UHFFFAOYSA-N
Canonical SMILES
CCOC1CC2C(C)CC3OC(=O)C(=C)C3(CC2(C)(C(OCC)O1))
Standard InChI
InChI=1S/C19H30O5/c1-6-21-16-9-14-11(3)8-15-13(12(4)17(20)23-15)10-19(14,5)18(24-16)22-7-2/h11,13-16,18H,4,6-10H2,1-3,5H3
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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
53.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.244
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 · 57074-49-4