Molecule card · MolClass #19508

1019

1019: 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: 19508
InChIKey: DRGOEFPGRMUIEL-HJOGWXRNSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4)C(=O)c5nccs5
Standard InChI: InChI=1S/C30H32N6O4S/c31-28(32)21-8-4-7-20(15-21)16-23(27(39)30-33-13-14-41-30)34-29(40)24-11-10-22-17-35(18-26(38)36(22)24)25(37)12-9-19-5-2-1-3-6-19/h1-8,13-15,22-24H,9-12,16-18H2,(H3,31,32)(H,34,40)/t22-,23-,24-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)Cc5ccccc5

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.619; 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 · 1019