Molecule card · MolClass #21901

3502

3502: 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: 21901
InChIKey: NFJQZMWJNWWIEX-MFMILTCTSA-N
Canonical SMILES: CC(O)C(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C24H32N6O6S/c1-15(31)21(30-37(35,36)14-17-5-3-2-4-6-17)24(34)29-19(11-12-20(25)32)23(33)28-13-16-7-9-18(10-8-16)22(26)27/h2-10,15,19,21,30-31H,11-14H2,1H3,(H2,25,32)(H3,26,27)(H,28,33)(H,29,34)/t15-,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
3513#21912
3515#21914
3517#21916
3536#21935
3537#21936
3553#21952
4107#22466
4730#23061
4748#23079

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 225.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.346; 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 · 3502