Molecule card · MolClass #21998

3604

3604: 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: 21998
InChIKey: MTRMJWPMQQEKFL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2ccc(cc2(c1))OCC3(CCN(CC3)c4ccncc4)C(=O)O
Standard InChI: InChI=1S/C23H24N4O3/c24-21(25)17-2-1-16-3-4-20(14-18(16)13-17)30-15-23(22(28)29)7-11-27(12-8-23)19-5-9-26-10-6-19/h1-6,9-10,13-14H,7-8,11-12,15H2,(H3,24,25)(H,28,29)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(COc3ccc4ccccc4c3)CC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.396; 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 · 3604