Molecule card · MolClass #21104

2674

2674: 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: 21104
InChIKey: RPWCQFSJVMOKQP-HNNXBMFYSA-N
Canonical SMILES: NC(=N)NC(=O)CCNC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O)
Standard InChI: InChI=1S/C19H28N6O5S/c20-19(21)23-16(26)9-10-22-17(27)12-25-11-5-4-8-15(18(25)28)24-31(29,30)13-14-6-2-1-3-7-14/h1-3,6-7,15,24H,4-5,8-13H2,(H,22,27)(H4,20,21,23,26)/t15-/m0/s1
Stored Murcko scaffold: [N]1[CH]C(NSCc2ccccc2)CCCC1

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.

3789#22164
3798#22171
4675#23009

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.21; 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 · 2674