Molecule card · MolClass #12363

3652570

3652570: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12363
InChIKey: OZTKATYYOPFKCM-MEMPGABPSA-N
Canonical SMILES: CC(C=CC(=O)NO)=Cc1cccc(c1)OCc2ccc(cc2)C3CCNCC3
Standard InChI: InChI=1S/C24H22N2O3/c1-18(5-10-24(27)26-28)15-20-3-2-4-23(16-20)29-17-19-6-8-21(9-7-19)22-11-13-25-14-12-22/h2-16,28H,17H2,1H3,(H,26,27)/b10-5+,18-15+
Stored Murcko scaffold: n1ccc(cc1)-c2ccc(cc2)COc3ccccc3

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.

3652567#12362

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.012; 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.

BetaCell Transdifferentiation
Dataset #11 · 3652570