Structure of molecule 6936

Molecule card · MolClass #6936

153260-26-5

153260-26-5: 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
6936
InChIKey
FCHFYAVLGFWSQU-UHFFFAOYSA-N
Canonical SMILES
C=CCN3CCC=C2C3(CCc1c2(nc(NC(C)=O)s1))
Standard InChI
InChI=1S/C15H19N3OS/c1-3-8-18-9-4-5-11-12(18)6-7-13-14(11)17-15(20-13)16-10(2)19/h3,5,12H,1,4,6-9H2,2H3,(H,16,17,19)
Stored Murcko scaffold
n1csc2c1C3=CCCNC3CC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
73.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.398 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.85
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 · 153260-26-5