Molecule card · MolClass #12349

3652512

3652512: 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: 12349
InChIKey: OPNQWULQFXSWLJ-OUKQBFOZSA-N
Canonical SMILES: ONC(=O)C=Cc1cccc(c1)c2cn(nn2)c3cccc(c3)C(=O)N4CCN(CC4)c5ccccc5
Standard InChI: InChI=1S/C28H26N6O3/c35-27(30-37)13-12-21-6-4-7-22(18-21)26-20-34(31-29-26)25-11-5-8-23(19-25)28(36)33-16-14-32(15-17-33)24-9-2-1-3-10-24/h1-13,18-20,37H,14-17H2,(H,30,35)/b13-12+
Stored Murcko scaffold: n1nn(cc1-c2ccccc2)-c3cccc(c3)[CH]N4CCN(c5ccccc5)CC4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.059; 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 · 3652512