Molecule card · MolClass #12080

3552502

3552502: 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: 12080
InChIKey: AVYSXEPJZMLKRB-LPYMAVHISA-N
Canonical SMILES: Oc2cc(ccc2(C=NNC(=O)C1CCCCN1))OCc3ccccc3
Standard InChI: InChI=1S/C20H17N3O3/c24-19-12-17(26-14-15-6-2-1-3-7-15)10-9-16(19)13-22-23-20(25)18-8-4-5-11-21-18/h1-13,24H,14H2,(H,23,25)/b22-13+
Stored Murcko scaffold: N(=Cc1ccc(OCc2ccccc2)cc1)N[CH]c3ncccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.32; 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 · 3552502