Molecule card · MolClass #18636

118

118: 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: 18636
InChIKey: XGBZCNBGRVNZRS-JUODMZLFSA-N
Canonical SMILES: CCS(=O)(=O)NC(CC1CCCCC1)C(=O)N3CCCC3(C(=O)NC(CC2CCNCC2)C(=O)C(=O)O)
Standard InChI: InChI=1S/C25H42N4O7S/c1-2-37(35,36)28-20(16-17-7-4-3-5-8-17)24(32)29-14-6-9-21(29)23(31)27-19(22(30)25(33)34)15-18-10-12-26-13-11-18/h17-21,26,28H,2-16H2,1H3,(H,27,31)(H,33,34)/t19?,20-,21+/m1/s1
Stored Murcko scaffold: [CH](N1CCCC1[CH]NCCC2CCNCC2)CCC3CCCCC3

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.048; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 118