Molecule card · MolClass #13173

1918466

1918466: 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: 13173
InChIKey: HBLREDFDMGIKQM-FOCLMDBBSA-N
Canonical SMILES: CCN4C(=O)CSC4(=NC3C1CC2CC(C1)CC3(C2))
Standard InChI: InChI=1S/C15H22N2OS/c1-2-17-13(18)8-19-15(17)16-14-11-4-9-3-10(6-11)7-12(14)5-9/h9-12,14H,2-8H2,1H3/b16-15+
Stored Murcko scaffold: [N]1[CH]CSC1=NC2C3CC4CC(C3)CC2C4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.415 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.89; 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 · 1918466