Molecule card · MolClass #21459

3040

3040: 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: 21459
InChIKey: VMITUNZSHSJLHI-DUSLRRAJSA-N
Canonical SMILES: C#Cc1cc(cc(c1)C(Nc2ccc(cc2)C(N)=N)C(=O)O)OC3CCOC3
Standard InChI: InChI=1S/C21H21N3O4/c1-2-13-9-15(11-18(10-13)28-17-7-8-27-12-17)19(21(25)26)24-16-5-3-14(4-6-16)20(22)23/h1,3-6,9-11,17,19,24H,7-8,12H2,(H3,22,23)(H,25,26)/t17-,19?/m1/s1
Stored Murcko scaffold: O(c1cccc(c1)CNc2ccccc2)C3COCC3

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.

1790#20264
1793#20267
2986#21405
3046#21465

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.477; 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 · 3040