Molecule card · MolClass #22021

3629

3629: 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: 22021
InChIKey: PPTPVPGZBMZYPA-JKSFWZLDSA-N
Canonical SMILES: NC(=N)N4CCCC(CNC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NS(=O)(=O)c2ccc3ccccc3(c2))C4
Standard InChI: InChI=1S/C26H30N6O5S/c27-26(28)31-13-3-4-19(17-31)16-29-25(33)24(14-18-7-10-22(11-8-18)32(34)35)30-38(36,37)23-12-9-20-5-1-2-6-21(20)15-23/h1-2,5-12,15,19,24,30H,3-4,13-14,16-17H2,(H3,27,28)(H,29,33)/t19?,24-/m1/s1
Stored Murcko scaffold: S(NC([CH]NCC1CNCCC1)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.

3609#22002
3626#22019
3669#22060
4418#22765

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.2; 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 · 3629