Molecule card · MolClass #12890

1916551

1916551: 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: 12890
InChIKey: VQZMPJCLAGUBBL-UHFFFAOYSA-N
Canonical SMILES: CC(C)NCC(=O)NC2c3ccccc3(NC1C2(CCN1(C)))
Standard InChI: InChI=1S/C17H22N4O/c1-11(2)18-10-15(22)20-16-12-6-4-5-7-14(12)19-17-13(16)8-9-21(17)3/h4-7,11,18H,8-10H2,1-3H3,(H,19,20,22)
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
1916611#12895
1916619#12896
1696115#13033
1258069#13228
1919836#13388
1137603#13428
1249896#13436
1614344#13445
1920176#13456
1293644#13644
49665116#27507
14732518#46047

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.274; 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 · 1916551