Molecule card · MolClass #13456

1920176

1920176: 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: 13456
InChIKey: VNPWSRSCEMHMCR-GZTJUZNOSA-N
Canonical SMILES: CC(=NC2c3ccccc3(NC1C2(CCN1(C))))N(C)C
Standard InChI: InChI=1S/C16H20N4/c1-11(19(2)3)17-15-12-7-5-6-8-14(12)18-16-13(15)9-10-20(16)4/h5-8H,9-10H2,1-4H3/b17-11+
Stored Murcko scaffold: n1c2ccccc2cc3c1NCC3

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.

1916485#12886
1916551#12890
1916611#12895
1916619#12896
1696115#13033
1258069#13228
1919836#13388
1137603#13428
1249896#13436
1614344#13445
1293644#13644
49665116#27507
14732518#46047

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.297; 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.

Xenopus Actin Polymerization
Dataset #12 · 1920176