Molecule card · MolClass #18621

102

102: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18621
InChIKey: CCNMUIQVMINDIR-HSZRJFAPSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCN(CC3)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C26H26ClN5O2/c27-21-9-11-22(12-10-21)31-13-15-32(16-14-31)26(34)23(18-5-2-1-3-6-18)30-25(33)20-8-4-7-19(17-20)24(28)29/h1-12,17,23H,13-16H2,(H3,28,29)(H,30,33)/t23-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]N2CCN(c3ccccc3)CC2)c4ccccc4

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.

2886#21306
3381#21784

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 102.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.971 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.479; 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 · 102