Molecule card · MolClass #6707

23788-22-9

23788-22-9: 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: 6707
InChIKey: FJHUGSCCPWYECZ-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)OP2(NP(NP(N2)(Oc3ccc(O)cc3)Oc4ccc(O)cc4)(Oc5ccc(O)cc5)Oc6ccc(O)cc6)Oc7ccc(O)cc7
Standard InChI: InChI=1S/C36H36N3O12P3/c40-25-1-13-31(14-2-25)46-52(47-32-15-3-26(41)4-16-32)37-53(48-33-17-5-27(42)6-18-33,49-34-19-7-28(43)8-20-34)39-54(38-52,50-35-21-9-29(44)10-22-35)51-36-23-11-30(45)12-24-36/h1-24,37-45,52-54H
Stored Murcko scaffold: O(c1ccccc1)P2(Oc3ccccc3)NP(Oc4ccccc4)(Oc5ccccc5)NP(Oc6ccccc6)(Oc7ccccc7)N2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 795.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.701; 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 · 23788-22-9