Molecule card · MolClass #12897

1916641

1916641: 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: 12897
InChIKey: LECKDFWWPJAFAY-HOFJZWJUSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=NNC(=O)CC(=O)NN=Cc2ccc(cc2)N(C)C
Standard InChI: InChI=1S/C21H26N6O2/c1-26(2)18-9-5-16(6-10-18)14-22-24-20(28)13-21(29)25-23-15-17-7-11-19(12-8-17)27(3)4/h5-12,14-15H,13H2,1-4H3,(H,24,28)(H,25,29)/b22-14+,23-15+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C[CH]NN=Cc2ccccc2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.561; 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 · 1916641