Molecule card · MolClass #13331

1919398

1919398: 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: 13331
InChIKey: OWGUSBISUVLUJF-SDNWHVSQSA-N
Canonical SMILES: CCCCCCC1CCCC1(=NNC(N)=S)
Standard InChI: InChI=1S/C12H23N3S/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16/h10H,2-9H2,1H3,(H3,13,15,16)/b14-11+
Stored Murcko scaffold: [CH]1CCCC1

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.

Alprostadil#1945
55028-70-1#5365
2520-60-7#6533
29916-56-1#7512
55028-70-1#8245
ZINC01591045#23917
103184407#25416
103176817#25427
846669#28253
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O#155102
CCCCCC1C(=O)CCC1CC(=O)O#155957
CCCCCC1C(=O)CCC1CC(=O)OC#156004

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.106; 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 · 1919398