Molecule card · MolClass #11330

1301683

1301683: 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: 11330
InChIKey: OKAONPYMGBATSB-UHFFFAOYSA-N
Canonical SMILES: CC2CCC(CCSc1ccc(F)cc1)CN2
Standard InChI: InChI=1S/C14H14FNS/c1-11-2-3-12(10-16-11)8-9-17-14-6-4-13(15)5-7-14/h2-7,10H,8-9H2,1H3
Stored Murcko scaffold: n1cccc(c1)CCSc2ccccc2

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.

1736700#12593
1214810#12779
1540532#13417
1206220#13552

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 247.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.145; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1301683