Structure of molecule 5840

Molecule card · MolClass #5840

107534-94-1

107534-94-1: 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
5840
InChIKey
ZWUCNQLCSQYDDQ-UHFFFAOYSA-N
Canonical SMILES
CC35(CCC(=O)NC5(=CCC2C4CCC(OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl)C4(C)(CCC23)))
Standard InChI
InChI=1S/C32H44Cl2N2O3/c1-31-17-15-29(37)35-27(31)12-10-24-25-11-13-28(32(25,2)16-14-26(24)31)39-30(38)5-3-4-22-6-8-23(9-7-22)36(20-18-33)21-19-34/h6-9,12,24-26,28H,3-5,10-11,13-21H2,1-2H3,(H,35,37)
Stored Murcko scaffold
O([CH]CCCc1ccccc1)C2CCC3C4CC=C5N[CH]CCC5C4CCC23

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
58.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
575.61 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.042
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 · 107534-94-1