Structure of molecule 3059

Molecule card · MolClass #3059

10087-89-5

10087-89-5: 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
3059
InChIKey
NBEALWAVEGMZQY-UHFFFAOYSA-N
Canonical SMILES
C#CC(OC(=O)NC1CCCCC1)(c2ccccc2)c3ccccc3
Standard InChI
InChI=1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24)
Stored Murcko scaffold
O([CH]NC1CCCCC1)C(c2ccccc2)c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
333.424 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.519
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 · 10087-89-5

  • Ames Categorization

    Dataset #6 · 10087-89-5