Molecule card · MolClass #7474

63710-10-1

63710-10-1: 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: 7474
InChIKey: VJRAUFKOOPNFIQ-UHFFFAOYSA-N
Canonical SMILES: CCC5(O)(CC(OC3CC(C(OC2CC(O)C(OC1CC(O)C(O)C(C)O1)C(C)O2)C(C)O3)N(C)C)c4c(O)c6C(=O)c7c(O)ccc(O)c7(C(=O)c6(cc4C5(C(=O)OC))))
Standard InChI: InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3
Stored Murcko scaffold: O1CCCCC1OC2COC(OC3COC(OC4c5cc6cc7ccccc7cc6cc5CCC4)CC3)CC2

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: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 260.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 845.884 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.693; 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 · 63710-10-1