Molecule card · MolClass #11840

369

369: 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: 11840
InChIKey: KTHLBVBTGUUEFS-ZXVVBBHZSA-N
Canonical SMILES: CCOc1ccc(cc1)C2Nc3ccc(cc3(N2))C4Nc5ccc(cc5(N4))N6CCN(C)CC6
Standard InChI: InChI=1S/C27H26N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3/b27-19+
Stored Murcko scaffold: N=1C(=NC2=CC(C=CC12)=C3N=c4ccc(cc4=N3)N5CCNCC5)c6ccccc6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.712; 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 · 369