Molecule card · MolClass #21729

3322

3322: 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: 21729
InChIKey: FROGFQGOLUGXSL-LMOFDZDWSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc4cccc3ccccc34)C(=O)c5nccs5
Standard InChI: InChI=1S/C30H35N7O4S/c31-30(32)34-14-4-9-23(27(40)29-33-15-16-42-29)35-28(41)24-12-11-21-17-36(18-26(39)37(21)24)25(38)13-10-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,15-16,21,23-24H,4,9-14,17-18H2,(H,35,41)(H4,31,32,34)/t21-,23?,24-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4cccc5ccccc54)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 589.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.73; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3322