Molecule card · MolClass #22494

4136

4136: 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: 22494
InChIKey: NPQLVCVHYOYLMS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCC=C3(C(=O)Nc2ccccc2)
Standard InChI: InChI=1S/C22H24N4O2/c23-20(24)16-12-10-15(11-13-16)14-25-21(27)18-8-4-5-9-19(18)22(28)26-17-6-2-1-3-7-17/h1-3,6-7,9-13,18H,4-5,8,14H2,(H3,23,24)(H,25,27)(H,26,28)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2=CCCCC2[CH]NCc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.922; 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 · 4136