Molecule card · MolClass #13552

1206220

1206220: 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: 13552
InChIKey: DIVSRTATCRWLQE-UHFFFAOYSA-N
Canonical SMILES: CC2CCC(CCSc1cc(c(F)c(c1)C(C)(C)C)C(C)(C)C)CN2
Standard InChI: InChI=1S/C22H30FNS/c1-15-8-9-16(14-24-15)10-11-25-17-12-18(21(2,3)4)20(23)19(13-17)22(5,6)7/h8-9,12-14H,10-11H2,1-7H3
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.

1301683#11330
1736700#12593
1214810#12779
1540532#13417

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.863; 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 · 1206220