Molecule card · MolClass #19711

1222

1222: 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: 19711
InChIKey: AUNNCOHIIPLPMX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(=NC(=C3(c2ccccc2))Cl)N4CCCC4
Standard InChI: InChI=1S/C24H25ClN6O2/c25-21-20(17-6-2-1-3-7-17)31(24(33)23(29-21)30-12-4-5-13-30)15-19(32)28-14-16-8-10-18(11-9-16)22(26)27/h1-3,6-11H,4-5,12-15H2,(H3,26,27)(H,28,32)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1N3CCCC3)C[CH]NCc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.948 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.723; 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 · 1222