Molecule card · MolClass #20873

2425

2425: 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: 20873
InChIKey: ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Canonical SMILES: CCCC(NC(=O)N3C(=O)C(CC)(CC)C3(Oc1ccc(cc1)C(=O)N2CCN(C)CC2))c4ccc5OCOc5(c4)
Standard InChI: InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
Stored Murcko scaffold: O1c2ccc(cc2OC1)CN[CH]N3[CH]CC3Oc4ccc(cc4)[CH]N5CCNCC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.786; 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 · 2425