Structure of molecule 3664

Molecule card · MolClass #3664

103630-35-9

103630-35-9: 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
3664
InChIKey
DBPPEQIYWCILTJ-UHFFFAOYSA-N
Canonical SMILES
CC(=C)C3CCC(=C)C2C3(C=C(C)C(=O)C=1CC(C)(O)C(=O)C=12)
Standard InChI
InChI=1S/C20H24O3/c1-10(2)13-7-6-11(3)16-14(13)8-12(4)18(21)15-9-20(5,23)19(22)17(15)16/h8,13-14,16,23H,1,3,6-7,9H2,2,4-5H3
Stored Murcko scaffold
C=1[CH]C2=C([CH]CC2)C3[CH]CCCC3C1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
54.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.378
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 · 103630-35-9