Molecule card · MolClass #13000

1917433

1917433: 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: 13000
InChIKey: FHJNQHNFHWEVMD-UHFFFAOYSA-N
Canonical SMILES: CC3Nc1ccccc1c4c(NC(=O)CN(C)C)c2ccccc2n34
Standard InChI: InChI=1S/C20H22N4O/c1-13-21-16-10-6-4-8-14(16)20-19(22-18(25)12-23(2)3)15-9-5-7-11-17(15)24(13)20/h4-11,13,21H,12H2,1-3H3,(H,22,25)
Stored Murcko scaffold: c1ccc2c(c1)cc3-c4ccccc4NCn23

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.97; 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 · 1917433