Molecule card · MolClass #12374

3652606

3652606: 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: 12374
InChIKey: QFKFCRFJMWVNHW-XQNSMLJCSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C=NOCc2ccccc2
Standard InChI: InChI=1S/C22H27N3O4/c26-21(10-6-1-2-7-11-22(27)25-28)24-20-14-12-18(13-15-20)16-23-29-17-19-8-4-3-5-9-19/h3-5,8-9,12-16,28H,1-2,6-7,10-11,17H2,(H,24,26)(H,25,27)/b23-16+
Stored Murcko scaffold: N(OCc1ccccc1)=Cc2ccccc2

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.

CD 02154#60247
CD 09661#80398
CD 02142#80891
SEW 03926#81337

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.448; 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 · 3652606