Molecule card · MolClass #13203

1328491

1328491: 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: 13203
InChIKey: SZXBXNVDYMXTKW-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(O)C4C(C1)Nc2ccccc2C4(NCc3ccccc3))
Standard InChI: InChI=1S/C22H24N2O/c1-22(2)12-18-20(19(25)13-22)21(16-10-6-7-11-17(16)24-18)23-14-15-8-4-3-5-9-15/h3-11,19,25H,12-14H2,1-2H3,(H,23,24)
Stored Murcko scaffold: n1c2ccccc2c(NCc3ccccc3)c4c1CCCC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.445; 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 · 1328491