Molecule card · MolClass #5244

69322-61-8

69322-61-8: 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: 5244
InChIKey: UEZOCYUGIQMCDQ-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C1CC=C(C=C1)OP2(NP(NP(N2)(Oc3ccc(cc3)C(=O)O)Oc4ccc(cc4)C(=O)O)(Oc5ccc(cc5)C(=O)O)Oc6ccc(cc6)C(=O)O)Oc7ccc(cc7)C(=O)O
Standard InChI: InChI=1S/C42H38N3O18P3/c46-37(47)25-1-13-31(14-2-25)58-64(59-32-15-3-26(4-16-32)38(48)49)43-65(60-33-17-5-27(6-18-33)39(50)51,61-34-19-7-28(8-20-34)40(52)53)45-66(44-64,62-35-21-9-29(10-22-35)41(54)55)63-36-23-11-30(12-24-36)42(56)57/h1-11,13-24,30,43-45,64-66H,12H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)
Stored Murcko scaffold: O(c1ccccc1)P2(Oc3ccccc3)NP(Oc4ccccc4)(Oc5ccccc5)NP(Oc6ccccc6)(OC=7C=CCCC7)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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 315.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 965.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.865; 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 · 69322-61-8