Molecule card · MolClass #3843

NOCAS_M456

NOCAS_M456: 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: 3843
InChIKey: YIMDLWDNDGKDTJ-UHFFFAOYSA-N
Canonical SMILES: COc3cccc4C(=O)c5c(O)c6CC(O)(CC(OC1CC(C(O)C(C)O1)N2CCOCC2(C#N))c6(c(O)c5(C(=O)c34)))C(=O)CO
Standard InChI: InChI=1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3
Stored Murcko scaffold: O1CCN(CC1)C2CCOC(OC3c4cc5cc6ccccc6cc5cc4CCC3)C2

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.

94730-48-0#8208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 216.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.648; 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 · NOCAS_M456