Molecule card · MolClass #20677

2219

2219: 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: 20677
InChIKey: SDAOBYDAFNNPLM-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CN(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCCC4
Standard InChI: InChI=1S/C25H29N5O3S/c26-24(27)21-11-9-19(10-12-21)18-30(25(31)29-15-5-1-2-6-16-29)28-34(32,33)23-14-13-20-7-3-4-8-22(20)17-23/h3-4,7-14,17,28H,1-2,5-6,15-16,18H2,(H3,26,27)
Stored Murcko scaffold: S(NN([CH]N1CCCCCC1)Cc2ccccc2)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.

274#18789
287#18802
316#18830
3817#22190
4604#22944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.617; 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 · 2219