Molecule card · MolClass #20943

2502

2502: 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: 20943
InChIKey: ORGILUVOCUNYPF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCN(CC4)S(=O)(=O)c5ccc6ccccc6(c5)
Standard InChI: InChI=1S/C34H33N5O5S2/c35-33(36)29-11-5-6-24(20-29)21-32(37-45(41,42)30-14-12-25-7-1-3-9-27(25)22-30)34(40)38-16-18-39(19-17-38)46(43,44)31-15-13-26-8-2-4-10-28(26)23-31/h1-15,20,22-23,32,37H,16-19,21H2,(H3,35,36)
Stored Murcko scaffold: S(NC([CH]N1CCN(Sc2ccc3ccccc3c2)CC1)Cc4ccccc4)c5ccc6ccccc6c5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.79 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.988; 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 · 2502