Molecule card · MolClass #19163

653

653: 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: 19163
InChIKey: GFCDSLGQAHTBKQ-PSWAGMNNSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)NCC(=O)OC2CCCC(CCC2)OC(=O)CNC(=O)NCc3ccc(cc3)NC(=N)N
Standard InChI: InChI=1S/C30H42N10O6/c31-27(32)39-21-11-7-19(8-12-21)15-35-29(43)37-17-25(41)45-23-3-1-4-24(6-2-5-23)46-26(42)18-38-30(44)36-16-20-9-13-22(14-10-20)40-28(33)34/h7-14,23-24H,1-6,15-18H2,(H4,31,32,39)(H4,33,34,40)(H2,35,37,43)(H2,36,38,44)/t23-,24+
Stored Murcko scaffold: O([CH]CN[CH]NCc1ccccc1)C2CCCC(O[CH]CN[CH]NCc3ccccc3)CCC2

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 258.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.719 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.05; 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 · 653