Molecule card · MolClass #12840

1915938

1915938: 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: 12840
InChIKey: KPVMIAUPZJBSTD-PCLIKHOPSA-N
Canonical SMILES: CC(C)c3ccc(OCC(=O)NN=C(C)CC2(O)(C(=O)Nc1ccccc12))c(C)c3
Standard InChI: InChI=1S/C23H27N3O4/c1-14(2)17-9-10-20(15(3)11-17)30-13-21(27)26-25-16(4)12-23(29)18-7-5-6-8-19(18)24-22(23)28/h5-11,14,29H,12-13H2,1-4H3,(H,24,28)(H,26,27)/b25-16+
Stored Murcko scaffold: N(=CCC1[CH]Nc2ccccc21)N[CH]COc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.612; 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 · 1915938