Molecule card · MolClass #20843

2395

2395: 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: 20843
InChIKey: PHTPDNUYIUJPMG-UWDVWBIHSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(CC2CCCCC2))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C34H47N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1,3-4,9-10,15,18,25-28H,2,5-8,11-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2CC3CCCCC3)CCCc4ccccc4)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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 649.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.409; 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 · 2395