Molecule card · MolClass #12896

1916619

1916619: 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: 12896
InChIKey: OPQOYUFUFWQEFT-UHFFFAOYSA-N
Canonical SMILES: CCCCN(CCCC)CC(=O)NC2c3ccccc3(NC1C2(CCN1(C)))
Standard InChI: InChI=1S/C22H32N4O/c1-4-6-13-26(14-7-5-2)16-20(27)24-21-17-10-8-9-11-19(17)23-22-18(21)12-15-25(22)3/h8-11H,4-7,12-16H2,1-3H3,(H,23,24,27)
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
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.33; 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.

Xenopus Actin Polymerization
Dataset #12 · 1916619