Molecule card · MolClass #22023

3631

3631: 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: 22023
InChIKey: BTGCZDIQOWWXRP-AIYZNMQYSA-N
Canonical SMILES: CC5CNc1c(cccc1S(=O)(=O)NC4CCCC3CCC(C(=O)NC2CCCN(C(=N)N)C2(O))N3C4(=O))C5
Standard InChI: InChI=1S/C26H39N7O5S/c1-15-13-16-5-2-9-21(22(16)29-14-15)39(37,38)31-19-7-3-6-17-10-11-20(33(17)25(19)36)23(34)30-18-8-4-12-32(24(18)35)26(27)28/h2,5,9,15,17-20,24,29,31,35H,3-4,6-8,10-14H2,1H3,(H3,27,28)(H,30,34)/t15?,17-,18-,19-,20-,24?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N2C([CH]NC3CNCCC3)CCC2CCC1)c4cccc5c4NCCC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.56; 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 · 3631