Molecule card · MolClass #3538

56602-33-6

56602-33-6: 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: 3538
InChIKey: REZMHVAEVGTYTF-UHFFFAOYSA-N
Canonical SMILES: CN(C)P(On2nnc1ccccc12)(N(C)C)N(C)C
Standard InChI: InChI=1S/C12H23N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10,20H,1-6H3
Stored Murcko scaffold: n1nc2ccccc2[nH]1

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.

LOPAC 00668#26
136-85-6#2824
95-14-7#3443
29385-43-1#7268
2592-95-2#7402
136-85-6#7618
95-14-7#7998
56602-33-6#8069
1933793#15208
2063482#15859
26664598#25520
16952526#25680
24825285#25919
26658089#31722
22414999#31743
14719372#35581
14729093#35641
14730990#35939
24831645#38428
22403513#39015

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 49.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.979; 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.

Toxicity Benchmark
Dataset #5 · 56602-33-6