Molecule card · MolClass #21724

3317

3317: 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: 21724
InChIKey: TWCDKVREOXEJMY-XPNTWCBSSA-N
Canonical SMILES: NC(=N)NCCCC1NC(=O)C3CCCN3(C(=O)C(NC(=O)CCCCCCCNC(=O)C1(=O))c2ccccc2)
Standard InChI: InChI=1S/C28H41N7O5/c29-28(30)32-17-9-13-20-24(37)26(39)31-16-8-3-1-2-7-15-22(36)34-23(19-11-5-4-6-12-19)27(40)35-18-10-14-21(35)25(38)33-20/h4-6,11-12,20-21,23H,1-3,7-10,13-18H2,(H,31,39)(H,33,38)(H,34,36)(H4,29,30,32)/t20-,21-,23+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)C2[CH]N3CCCC3[CH]NC[CH][CH]NCCCCCCC[CH]N2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.751; 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 · 3317