Structure of molecule 2819

Molecule card · MolClass #2819

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
2819
InChIKey
NNDNXSLEMTVVDJ-UHFFFAOYSA-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
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.

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 Ų
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 518-34-3