Molecule card · MolClass #12066

3552142

3552142: 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: 12066
InChIKey: WAFYGXXLTQAURQ-GIJQJNRQSA-N
Canonical SMILES: Oc1ccccc1C(=O)NN=CC3COc2ccccc2C3(=O)
Standard InChI: InChI=1S/C17H12N2O4/c20-14-7-3-1-5-12(14)17(22)19-18-9-11-10-23-15-8-4-2-6-13(15)16(11)21/h1-10,20H,(H,19,22)/b18-9+
Stored Murcko scaffold: N(=CC1=COc2ccccc2[CH]1)N[CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.944; 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.

BetaCell Transdifferentiation
Dataset #11 · 3552142