Molecule card · MolClass #24562

8009-8215

8009-8215: 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: 8009-8215Compound aggregation · compound_name
MolClass ID: 24562
InChIKey: SPPYNYZUSYMNPW-UHFFFAOYSA-N
Canonical SMILES: C=CCCCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1
Standard InChI: InChI=1S/C19H32N2O2/c1-4-5-6-7-8-9-10-11-12-18(23)21-20-16-13-17(22)15-19(2,3)14-16/h4,13,20H,1,5-12,14-15H2,2-3H3,(H,21,23)
Stored Murcko scaffold: C=1[CH]CCCC1

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.

930-68-7#4238
2244-16-8#7836
1616457#15421
17432503#27056
7972534#27514
7976471#28094
7978247#28105
4263694#29847
857747#30611
859334#30628
85148662#32023
24811311#36501
7973286#38337
14725306#40514
14725137#41326
24801196#41395
7974495#43382
4247695#45695

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.77; 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.

Compound aggregation
Dataset #16 · 8009-8215