Structure of molecule 4724

Molecule card · MolClass #4724

859-97-2

859-97-2: 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
4724
InChIKey
IOOKJGQHLHXYEF-UHFFFAOYSA-N
Canonical SMILES
CC(CCC(=O)O)C2CCC3C4C(=O)CC1CC(=O)CCC1(C)C4(CCC23(C))
Standard InChI
InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)
Stored Murcko scaffold
[CH]1CCC2C(C1)C[CH]C3C4CCCC4CCC32

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
71.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.541 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.356
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 · 859-97-2