Molecule card · MolClass #19705

1216

1216: 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: 19705
InChIKey: MDHQLUAMXGLVQQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN3C(=O)C(=NC(=C3(c2ccccc2))Cl)N4CCC4
Standard InChI: InChI=1S/C23H23ClN6O2/c24-20-19(16-5-2-1-3-6-16)30(23(32)22(28-20)29-11-4-12-29)14-18(31)27-13-15-7-9-17(10-8-15)21(25)26/h1-3,5-10H,4,11-14H2,(H3,25,26)(H,27,31)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1N3CCC3)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: 450.922 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.365; 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 · 1216