Molecule card · MolClass #13417

1540532

1540532: 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: 13417
InChIKey: AMUFBHCQIOBOKM-UHFFFAOYSA-N
Canonical SMILES: CC2CCC(CCSc1cc(cc(c1)C(C)(C)C)C(C)(C)C)CN2
Standard InChI: InChI=1S/C22H31NS/c1-16-8-9-17(15-23-16)10-11-24-20-13-18(21(2,3)4)12-19(14-20)22(5,6)7/h8-9,12-15H,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
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.326; 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 · 1540532