Molecule card · MolClass #5766

522-40-7

522-40-7: 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: 5766
InChIKey: NLORYLAYLIXTID-UHFFFAOYSA-N
Canonical SMILES: CCC(c1ccc(cc1)OP(=O)(O)O)=C(CC)c2ccc(cc2)OP(=O)(O)O
Standard InChI: InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)
Stored Murcko scaffold: c1ccc(cc1)C=Cc2ccccc2

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.

LOPAC 01042#697
LOPAC 01122#842
LOPAC 00461#1030
LOPAC 00203#1115
Diethylstilbestrol#1851
PINOSYLVIN METHYL ETHER#2072
TRIACETYLRESVERATROL#2122
DIETHYLSTILBESTROL#2144
RESVERATROL#2159
RESVERATROL 4'-METHYL ETHER#2204
N,N,N-trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide#2352
MG 624#2356
74518-99-3#2471
81-11-8#2723
130-80-3#2874
108618-29-7#3419
118745-12-3#3965
843-23-2#4008
621-96-5#4300
4309-66-4#5204

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.702; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 522-40-7