Molecule card · MolClass #19325

818

818: 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: 19325
InChIKey: NJDVSDYMSQDJMZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CNC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C23H25N7O5/c1-34-19(32)12-28-18(31)11-23(22(33)29-16-7-5-13(6-8-16)20(24)25)10-17(30-35-23)14-3-2-4-15(9-14)21(26)27/h2-9H,10-12H2,1H3,(H3,24,25)(H3,26,27)(H,28,31)(H,29,33)
Stored Murcko scaffold: N=1OC([CH]Nc2ccccc2)CC1c3ccccc3

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.

777#19286
781#19290
3368#21773
4208#22561
4827#23155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.138; 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 · 818