Molecule card · MolClass #21936

3537

3537: 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: 21936
InChIKey: BVRYSOCIONUZJI-RFVSGWPVSA-N
Canonical SMILES: CC(O)C(NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)NC(CCC(N)=O)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C25H32N6O8S/c1-14(32)21(31-40(38,39)13-16-3-2-4-18(11-16)25(36)37)24(35)30-19(9-10-20(26)33)23(34)29-12-15-5-7-17(8-6-15)22(27)28/h2-8,11,14,19,21,31-32H,9-10,12-13H2,1H3,(H2,26,33)(H3,27,28)(H,29,34)(H,30,35)(H,36,37)/t14-,19+,21+/m1/s1
Stored Murcko scaffold: S(NC[CH]NC[CH]NCc1ccccc1)Cc2ccccc2

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.

1464#19952
1465#19953
1471#19959
1472#19960
2792#21220
3493#21892
3502#21901
3513#21912
3515#21914
3517#21916
3536#21935
3553#21952
4107#22466
4730#23061
4748#23079

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 263.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.731; 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 · 3537