Molecule card · MolClass #18919

406

406: 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: 18919
InChIKey: GXLCKYHCKCOHHS-VXNXHJTFSA-O
Canonical SMILES: CC(=O)NC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC(CCCN=C(N)N)C(=O)C[n+]2ccccc2)
Standard InChI: InChI=1S/C28H37N7O4/c1-20(36)32-23(18-21-10-4-2-5-11-21)27(39)35-17-9-13-24(35)26(38)33-22(12-8-14-31-28(29)30)25(37)19-34-15-6-3-7-16-34/h2-7,10-11,15-16,22-24H,8-9,12-14,17-19H2,1H3,(H5-,29,30,31,32,33,36,38)/p+1/t22-,23+,24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[CH]NC[CH]C[n+]3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.647 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.88; 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 · 406