Molecule card · MolClass #15838

1118666

1118666: 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: 15838
InChIKey: RMDYUGPGSMXTKF-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)CN(C1)c4nc5nonc5(nc4(Nc2ccc3OCOc3(c2)))
Standard InChI: InChI=1S/C18H20N6O3/c1-10-5-11(2)8-24(7-10)18-17(20-15-16(21-18)23-27-22-15)19-12-3-4-13-14(6-12)26-9-25-13/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,19,20,22)
Stored Murcko scaffold: n1onc2nc(c(nc12)Nc3ccc4OCOc4c3)N5CCCCC5

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.

CC1CCCN(C1)c1nc2nonc2nc1Nc1ccc2OCOc2c1#151250

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.21; 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 · 1118666