Molecule card · MolClass #19952

1464

1464: 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: 19952
InChIKey: YVPCSDBGVOOVDK-QGZVFWFLSA-N
Canonical SMILES: NC(=NO)c1ccc(cc1)CNC(=O)CNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2
Standard InChI: InChI=1S/C20H25N5O6S/c21-19(24-29)16-8-6-14(7-9-16)10-22-18(27)11-23-20(28)17(12-26)25-32(30,31)13-15-4-2-1-3-5-15/h1-9,17,25-26,29H,10-13H2,(H2,21,24)(H,22,27)(H,23,28)/t17-/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.

1465#19953
1471#19959
1472#19960
2792#21220
3493#21892
3502#21901
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.242; 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 · 1464