Molecule card · MolClass #21952

3553

3553: 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: 21952
InChIKey: FTSMHGMRYKGZGU-RTFZILSDSA-N
Canonical SMILES: CCC(C)C(NS(=O)(=O)Cc1cccc(c1)C(=O)O)C(=O)NC(CCSC)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C27H37N5O6S2/c1-4-17(2)23(32-40(37,38)16-19-6-5-7-21(14-19)27(35)36)26(34)31-22(12-13-39-3)25(33)30-15-18-8-10-20(11-9-18)24(28)29/h5-11,14,17,22-23,32H,4,12-13,15-16H2,1-3H3,(H3,28,29)(H,30,33)(H,31,34)(H,35,36)/t17-,22-,23-/m0/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
3537#21936
4107#22466
4730#23061
4748#23079

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 225.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.746 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.389; 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 · 3553