Structure of molecule 4613

Molecule card · MolClass #4613

39515-41-8

39515-41-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
4613
InChIKey
XQUXKZZNEFRCAW-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(C(C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2)C3(C)(C))
Standard InChI
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3
Stored Murcko scaffold
O([CH]C1CC1)Cc2cccc(Oc3ccccc3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
59.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.424 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.224
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 · 39515-41-8

  • Ames Categorization

    Dataset #6 · 39515-41-8