Molecule card · MolClass #16101

1455489

1455489: 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: 16101
InChIKey: XLXYDGKKCODSDR-UHFFFAOYSA-N
Canonical SMILES: CC(Nc1nc3nonc3(nc1N2CCCC2))c4ccccc4
Standard InChI: InChI=1S/C16H18N6O/c1-11(12-7-3-2-4-8-12)17-15-16(22-9-5-6-10-22)19-14-13(18-15)20-23-21-14/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,17,18,20)
Stored Murcko scaffold: n1onc2nc(c(nc12)NCc3ccccc3)N4CCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.767; 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 · 1455489