Structure of molecule 4605

Molecule card · MolClass #4605

29761-21-5

29761-21-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
4605
InChIKey
RYUJRXVZSJCHDZ-UHFFFAOYSA-N
Canonical SMILES
CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2
Standard InChI
InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3
Stored Murcko scaffold
O(POc1ccccc1)c2ccccc2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
54.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
390.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.847
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 · 29761-21-5

  • Ames Categorization

    Dataset #6 · 29761-21-5