Molecule card · MolClass #21421

3002

3002: 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: 21421
InChIKey: KKHFYGCPCQZFRA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)n3ccc2ccc(cc23)NC(=O)c4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C23H20N6O/c24-21(25)15-5-8-19(9-6-15)29-11-10-14-4-7-18(13-20(14)29)28-23(30)17-3-1-2-16(12-17)22(26)27/h1-13H,(H3,24,25)(H3,26,27)(H,28,30)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc3ccn(-c4ccccc4)c3c2

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.236; 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.

Thrombin Molecule Binding
Dataset #14 · 3002