Molecule card · MolClass #8931

518-34-3

518-34-3: 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: 8931
InChIKey: NNDNXSLEMTVVDJ-KYJUHHDHSA-N
Canonical SMILES: COc4cc5CCN(C)C6Cc1ccc(cc1)Oc2cc(ccc2(OC))CC3c7c(CCN3(C))cc(OC)c(OC)c7(Oc(c4)c56)
Standard InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-28(41-3)22-33-35(25)29(39)17-23-7-10-27(11-8-23)45-32-19-24(9-12-31(32)42-4)18-30-36-26(14-16-40(30)2)21-34(43-5)37(44-6)38(36)46-33/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
Stored Murcko scaffold: O1c2ccc(cc2)CC3NCCc4cccc(Oc5cccc6c5C(NCC6)Cc7cccc1c7)c43

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.

518-34-3#2819

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.751 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.49; 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.

Ames Categorization
Dataset #6 · 518-34-3