Molecule card · MolClass #21063

2632

2632: 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: 21063
InChIKey: WVAOHMVBVSDJQO-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ncc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H25N7O6S2/c1-2-38(33,34)14-24(11-19(31-37-24)15-6-5-7-16(10-15)21(25)26)22(32)30-23-28-12-17(13-29-23)18-8-3-4-9-20(18)39(27,35)36/h3-10,12-13H,2,11,14H2,1H3,(H3,25,26)(H2,27,35,36)(H,28,29,30,32)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cn2)-c3ccccc3)CC1c4ccccc4

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.

2447#20894
2560#20993
2565#20998
2630#21061

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 237.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 571.632 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.502; 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 · 2632