Molecule card · MolClass #4998

26741-53-7

26741-53-7: 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: 4998
InChIKey: AIBRSVLEQRWAEG-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c4ccc(OP1OCC2(CO1)(COP(OC2)Oc3ccc(cc3C(C)(C)C)C(C)(C)C))c(c4)C(C)(C)C
Standard InChI: InChI=1S/C33H50O6P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)38-40-34-19-33(20-35-40)21-36-41(37-22-33)39-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3
Stored Murcko scaffold: O(c1ccccc1)P2OCC3(CO2)COP(Oc4ccccc4)OC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.672; 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 · 26741-53-7
Ames Categorization
Dataset #6 · 26741-53-7