Molecule card · MolClass #20479

2008

2008: 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: 20479
InChIKey: KFYSIKOPOKURAL-HVAMYJMISA-N
Canonical SMILES: COC(=O)n5nnnc5(C(=O)C(NC(=O)C2CCC1CN(CC(=O)N12)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4)
Standard InChI: InChI=1S/C26H34N8O7S/c1-41-26(38)34-24(29-30-31-34)23(36)22(17-7-9-18(27)10-8-17)28-25(37)20-12-11-19-13-32(14-21(35)33(19)20)42(39,40)15-16-5-3-2-4-6-16/h2-6,17-20,22H,7-15,27H2,1H3,(H,28,37)/t17-,18-,19-,20-,22-/m0/s1
Stored Murcko scaffold: N1=NN=C([N]1)[CH]C(N[CH]C2N3[CH]CN(SCc4ccccc4)CC3CC2)C5CCCCC5

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.337; 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 · 2008