Molecule card · MolClass #12085

3553084

3553084: 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: 12085
InChIKey: VZOFDWNEBLLIAN-YDZHTSKRSA-N
Canonical SMILES: ONC(=O)c1cccc(c1)C(=O)NN=Cc2ccc(cc2(O))OCc3ccccc3
Standard InChI: InChI=1S/C22H19N3O5/c26-20-12-19(30-14-15-5-2-1-3-6-15)10-9-18(20)13-23-24-21(27)16-7-4-8-17(11-16)22(28)25-29/h1-13,26,29H,14H2,(H,24,27)(H,25,28)/b23-13+
Stored Murcko scaffold: N(=Cc1ccc(OCc2ccccc2)cc1)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.

3553748#12088
8005-5186#25030

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.45; 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 · 3553084