Molecule card · MolClass #11949

2180

2180: 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: 11949
InChIKey: IDCOTQWQVPRTNK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNc3nc(NCc2ccc(cc2)OC)c4ncn(C(C)C)c4(n3)
Standard InChI: InChI=1S/C24H28N6O2/c1-16(2)30-15-27-21-22(25-13-17-5-9-19(31-3)10-6-17)28-24(29-23(21)30)26-14-18-7-11-20(32-4)12-8-18/h5-12,15-16H,13-14H2,1-4H3,(H2,25,26,28,29)
Stored Murcko scaffold: n1c[nH]c2nc(nc(NCc3ccccc3)c12)NCc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.683; 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 · 2180