Molecule card · MolClass #20060

1586

1586: 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: 20060
InChIKey: ALLMDIRYOKTDHH-YSTUSHMSSA-N
Canonical SMILES: Cc1csc(n1)C(=O)C(CCCN=C(N)N)NC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4
Standard InChI: InChI=1S/C27H35N7O4S/c1-17-16-39-26(31-17)24(37)20(8-5-13-30-27(28)29)32-25(38)21-11-10-19-14-33(15-23(36)34(19)21)22(35)12-9-18-6-3-2-4-7-18/h2-4,6-7,16,19-21H,5,8-15H2,1H3,(H,32,38)(H4,28,29,30)/t19-,20?,21-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2

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.

945#19434
946#19435
959#19448
965#19454
966#19455
992#19481
1001#19490
2487#20928
2903#21322
2905#21324
3996#22361
4965#23285

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 192.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.353; 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 · 1586