Molecule card · MolClass #18876

363

363: 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: 18876
InChIKey: MUAPSGSSAQCEPZ-IYEAGRQSSA-N
Canonical SMILES: CCC(C)C(NC(=O)C2CCCN2(C(=O)CCNC(=O)c1cc(O)ccc1(O)))C(=O)NC(CC)C(=O)O
Standard InChI: InChI=1S/C25H36N4O8/c1-4-14(3)21(24(35)27-17(5-2)25(36)37)28-23(34)18-7-6-12-29(18)20(32)10-11-26-22(33)16-13-15(30)8-9-19(16)31/h8-9,13-14,17-18,21,30-31H,4-7,10-12H2,1-3H3,(H,26,33)(H,27,35)(H,28,34)(H,36,37)/t14?,17?,18-,21-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NCC[CH]N2CCCC2

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.576 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.252; 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 · 363