Molecule card · MolClass #23397

1808

1808: 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: 23397
InChIKey: OBZQZGXCQBPTBO-VMPITWQZSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCC=Cc2cnc(N)s2)
Standard InChI: InChI=1S/C21H23N5O4S2/c1-15-9-10-18(25-32(29,30)14-16-6-3-2-4-7-16)20(28)26(15)13-19(27)23-11-5-8-17-12-24-21(22)31-17/h2-10,12,25H,11,13-14H2,1H3,(H2,22,24)(H,23,27)/b8-5+
Stored Murcko scaffold: n1csc(c1)C=CCN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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: 9; 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: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.568; 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 · 1808