Molecule card · MolClass #6951

85048-96-0

85048-96-0: 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: 6951
InChIKey: IMHNAYMPKYANSX-UHFFFAOYSA-N
Canonical SMILES: OCC7OC(O)C(O)C(OP1(=NP(=NP(=N1)(OC2C(O)C(O)OC(CO)C2(O))OC3C(O)C(O)OC(CO)C3(O))(OC4C(O)C(O)OC(CO)C4(O))OC5C(O)C(O)OC(CO)C5(O))OC6C(O)C(O)OC(CO)C6(O))C7(O)
Standard InChI: InChI=1S/C36H66N3O36P3/c40-1-7-13(46)25(19(52)31(58)64-7)70-76(71-26-14(47)8(2-41)65-32(59)20(26)53)37-77(72-27-15(48)9(3-42)66-33(60)21(27)54,73-28-16(49)10(4-43)67-34(61)22(28)55)39-78(38-76,74-29-17(50)11(5-44)68-35(62)23(29)56)75-30-18(51)12(6-45)69-36(63)24(30)57/h7-36,40-63H,1-6H2
Stored Murcko scaffold: n1p(np(np1(OC2CCOCC2)OC3CCOCC3)(OC4CCOCC4)OC5CCOCC5)(OC6CCOCC6)OC7CCOCC7

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: 39; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 24; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 634.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1209.831 g/mol; CDK 2.12 · 2026-08-19
XLogP: -14.844; 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 · 85048-96-0