Molecule card · MolClass #20995

2562

2562: 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: 20995
InChIKey: DFCOTNHMCMNBET-FQEVSTJZSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN2CCC(C2)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C22H24N4O2S/c23-22(24)19-7-3-4-16(12-19)14-26-11-10-20(15-26)25-29(27,28)21-9-8-17-5-1-2-6-18(17)13-21/h1-9,12-13,20,25H,10-11,14-15H2,(H3,23,24)/t20-/m0/s1
Stored Murcko scaffold: S(NC1CN(Cc2ccccc2)CC1)c3ccc4ccccc4c3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.495; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2562