Molecule card · MolClass #22350

3985

3985: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22350
InChIKey: QFPAHFXWNHVKRV-GDRMZMBQSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCc1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C33H39N7O4S/c34-33(35)39-15-7-12-25(20-39)18-26(30(43)31-36-14-17-45-31)37-28(41)21-40-27(19-24-10-5-2-6-11-24)32(44)38(22-29(40)42)16-13-23-8-3-1-4-9-23/h1-6,8-11,14,17,25-27H,7,12-13,15-16,18-22H2,(H3,34,35)(H,37,41)/t25?,26-,27+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccccc3)CCc4ccccc4)CC5CNCCC5

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.775 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.694; 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 · 3985