Structure of molecule 5755

Molecule card · MolClass #5755

65089-17-0

65089-17-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
5755
InChIKey
ZSXKJNJBUOXOCV-UHFFFAOYSA-N
Canonical SMILES
Cc2cccc(C)c2(Nc1cc(nc(n1)SCC(=O)NCCO)Cl)
Standard InChI
InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-11(2)15(10)20-13-8-12(17)19-16(21-13)24-9-14(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21)
Stored Murcko scaffold
n1cnc(cc1)Nc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
112.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.867 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.861
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 · 65089-17-0

  • Ames Categorization

    Dataset #6 · 65089-17-0