Structure of molecule 6296

Molecule card · MolClass #6296

106428-28-8

106428-28-8: 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
6296
InChIKey
KZDTWBJGGIIKEG-UHFFFAOYSA-N
Canonical SMILES
C=C3C(=O)C24(CCC1C(C)(CCCC1(C)C4(CCC3(O)(C2)))C(=O)O)
Standard InChI
InChI=1S/C20H28O4/c1-12-15(21)19-9-5-13-17(2,7-4-8-18(13,3)16(22)23)14(19)6-10-20(12,24)11-19/h13-14,24H,1,4-11H2,2-3H3,(H,22,23)
Stored Murcko scaffold
[CH]1[CH]C23CCC4CCCCC4C3CCC1C2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
74.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.667
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 · 106428-28-8