Molecule card · MolClass #16250

3027909

3027909: 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: 16250
InChIKey: LHAVXPFNTQQRDR-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C)n4nc2nc(nc(c1ccc(cc1)C(C)C)c2c4(n3))N5CCOCC5
Standard InChI: InChI=1S/C23H26N6O/c1-14(2)17-5-7-18(8-6-17)20-19-21(26-23(25-20)28-9-11-30-12-10-28)27-29-16(4)13-15(3)24-22(19)29/h5-8,13-14H,9-12H2,1-4H3
Stored Murcko scaffold: n1cccn2nc3nc(nc(-c4ccccc4)c3c12)N5CCOCC5

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.

CC(C)c1ccc(cc1)c1nc(nc2nn3C(C)=C(CCC(O)=O)C(C)=Nc3c21)N1CCOCC1#151613

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.119; 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.

Auto-fluorescence Prediction
Dataset #13 · 3027909