Molecule card · MolClass #15250

1982939

1982939: 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: 15250
InChIKey: DEEKAHRKRSHZSY-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)P(=NN=Nc1ccc2nnnn2(n1))(N(CC)CC)N(CC)CC
Standard InChI: InChI=1S/C16H32N11P/c1-7-24(8-2)28(25(9-3)10-4,26(11-5)12-6)23-21-17-15-13-14-16-18-20-22-27(16)19-15/h13-14H,7-12H2,1-6H3
Stored Murcko scaffold: n1nc2cccnn2n1

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.

4242288#25595
24823332#25601

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.665; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1982939