Molecule card · MolClass #19564

1075

1075: 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: 19564
InChIKey: IIVPRVZZJSGVHM-SANMLTNESA-N
Canonical SMILES: O=C(CN2C=CC=C(NS(=O)(=O)Cc1ccccc1)C2(=O))NC(CC3CCNCC3)C(=O)C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C30H35N5O6S/c36-27(20-35-17-7-12-25(30(35)39)34-42(40,41)21-24-10-5-2-6-11-24)33-26(18-22-13-15-31-16-14-22)28(37)29(38)32-19-23-8-3-1-4-9-23/h1-12,17,22,26,31,34H,13-16,18-21H2,(H,32,38)(H,33,36)/t26-/m0/s1
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NC([CH][CH]NCc2ccccc2)CC3CCNCC3)Cc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.696 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.989; 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 · 1075