Molecule card · MolClass #12338

3652429

3652429: 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: 12338
InChIKey: LEHAHCDSDZZSBY-ZXYASIKESA-N
Canonical SMILES: ONC(=O)C=Cc1cccc(c1)c4cn(CC(Cc2ccccc2)NC(=O)c3ccccc3)nn4
Standard InChI: InChI=1S/C27H25N5O3/c33-26(30-35)15-14-21-10-7-13-23(16-21)25-19-32(31-29-25)18-24(17-20-8-3-1-4-9-20)28-27(34)22-11-5-2-6-12-22/h1-16,19,24,35H,17-18H2,(H,28,34)(H,30,33)/b15-14+/t24-/m0/s1
Stored Murcko scaffold: n1nn(cc1-c2ccccc2)CC(N[CH]c3ccccc3)Cc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.282; 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 · 3652429