Molecule card · MolClass #22144

3767

3767: 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: 22144
InChIKey: DHCFAKUZABPIMZ-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(CCNC1=NC=C(C)N(CC(=O)NCCONC(=N)N)C1(=O))cc2(OC)
Standard InChI: InChI=1S/C20H29N7O5/c1-13-11-25-18(24-7-6-14-4-5-15(30-2)16(10-14)31-3)19(29)27(13)12-17(28)23-8-9-32-26-20(21)22/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,28)(H,24,25)(H4,21,22,26)
Stored Murcko scaffold: n1ccnc(c1)NCCc2ccccc2

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.

2959#21378
3760#22138
3761#22139
3762#22140
3765#22143
3771#22146
3773#22148
4763#23092
4764#23093
5075#23390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.28; 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 · 3767