Molecule card · MolClass #12738

1915317

1915317: 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: 12738
InChIKey: HMNXNGWUPDNOGA-RELWKKBWSA-N
Canonical SMILES: CC4=NN(c1ccccc1)C(=O)C4(=NNC3C(C)N(C)N(c2ccccc2)C3(=O))
Standard InChI: InChI=1S/C21H20N6O2/c1-14-18(20(28)26(24-14)16-10-6-4-7-11-16)22-23-19-15(2)25(3)27(21(19)29)17-12-8-5-9-13-17/h4-13,23H,1-3H3/b22-18+
Stored Murcko scaffold: N1=CC(=NNC2=CNN([CH]2)c3ccccc3)[CH]N1c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.699; 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 · 1915317