Molecule card · MolClass #23664

ZINC19437981

ZINC19437981: 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

Imported compound names: ZINC19437981Metabolite Likeness · compound_name
MolClass ID: 23664
InChIKey: PVNJBQLKJWVCCM-AWEZNQCLSA-N
Canonical SMILES: CC(C)CCNC(=O)C1CCc2ccccc2(N1)
Standard InChI: InChI=1S/C15H22N2O/c1-11(2)9-10-16-15(18)14-8-7-12-5-3-4-6-13(12)17-14/h3-6,11,14,17H,7-10H2,1-2H3,(H,16,18)/t14-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)NCCC2

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.

21738-42-1#7648
6602921#9833
1200376#17334
1984903#17488
17504043#25823
17504044#26783
26664898#28539
859822#29085
3715446#29519
24795368#29906
17504046#37169
7972913#37542
857933#38799
24811422#38863
14721002#46900
24810033#49374

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.005; 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.

Metabolite Likeness
Dataset #15 · ZINC19437981