Molecule card · MolClass #20830

2382

2382: 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: 20830
InChIKey: DEJIGJUTJUIFLI-RPWUZVMVSA-N
Canonical SMILES: CCOC(=O)CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)CN(C)C(=O)C(CCCN=C(N)N)NS(=O)(=O)Cc2ccccc2
Standard InChI: InChI=1S/C30H41N7O8S/c1-3-45-26(39)18-34-28(41)27(40)24(17-21-11-6-4-7-12-21)35-25(38)19-37(2)29(42)23(15-10-16-33-30(31)32)36-46(43,44)20-22-13-8-5-9-14-22/h4-9,11-14,23-24,36H,3,10,15-20H2,1-2H3,(H,34,41)(H,35,38)(H4,31,32,33)/t23-,24+/m1/s1
Stored Murcko scaffold: [N]([CH]CNSCc1ccccc1)C[CH]NCCc2ccccc2

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 23; CDK 2.12 · 2026-08-19
Topological polar surface area: 240.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 659.756 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.037; 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 · 2382