Molecule card · MolClass #20044

1569

1569: 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: 20044
InChIKey: GOBFKUOZUDEDMD-VNBODJOOSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4)C(=O)c6nc5ccccc5s6
Standard InChI: InChI=1S/C34H34N6O4S/c35-32(36)23-10-6-9-22(17-23)18-26(31(43)34-38-25-11-4-5-12-28(25)45-34)37-33(44)27-15-14-24-19-39(20-30(42)40(24)27)29(41)16-13-21-7-2-1-3-8-21/h1-12,17,24,26-27H,13-16,18-20H2,(H3,35,36)(H,37,44)/t24-,26?,27-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]C3N4[CH]CN([CH]CCc5ccccc5)CC4CC3)Cc6ccccc6

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: 622.739 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.956; 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 · 1569