Molecule card · MolClass #13238

1510122

1510122: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13238
InChIKey: LUQCNCGGPKPYSY-UHFFFAOYSA-N
Canonical SMILES: CN3CCC2C(NC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c4ccccc4(NC23)
Standard InChI: InChI=1S/C29H37N3O2/c1-28(2,3)21-16-18(17-22(26(21)34)29(4,5)6)12-13-24(33)31-25-19-10-8-9-11-23(19)30-27-20(25)14-15-32(27)7/h8-11,16-17,34H,12-15H2,1-7H3,(H,30,31,33)
Stored Murcko scaffold: n1c2ccccc2c(N[CH]CCc3ccccc3)c4c1NCC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.856; 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 · 1510122