Molecule card · MolClass #21017

2585

2585: 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: 21017
InChIKey: NVKDOURNRJCKJE-UHFFFAOYSA-N
Canonical SMILES: Nc1nccc2ccc(cc12)CN5CCC(NS(=O)(=O)c4cc3ncccc3s4)C5(=O)
Standard InChI: InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)
Stored Murcko scaffold: n1ccc2ccc(cc2c1)CN3[CH]C(NSc4sc5cccnc5c4)CC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.737; 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 · 2585