Molecule card · MolClass #22323

3957

3957: 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: 22323
InChIKey: CIWFFKCKRVBNKY-SAGWHXFDSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23)C(=O)C(=O)NCCc4ccc(cc4)Cl
Standard InChI: InChI=1S/C30H41ClN8O3/c31-23-10-8-21(9-11-23)12-16-35-28(42)26(40)24(7-4-15-36-29(32)33)37-27(41)25-13-17-38-18-14-30(34,20-39(25)38)19-22-5-2-1-3-6-22/h1-3,5-6,8-11,24-25H,4,7,12-20,34H2,(H,35,42)(H,37,41)(H4,32,33,36)/t24-,25-,30+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN[CH][CH]CN[CH]C2N3N(CC2)CCC(Cc4ccccc4)C3

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.

186#18702
192#18708

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.152 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.83; 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 · 3957