Molecule card · MolClass #20563

2095

2095: 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: 20563
InChIKey: VMPSDLOBQDSFBO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)NC(=O)c2ccc(cc2(O))Cl
Standard InChI: InChI=1S/C14H12ClN3O2/c15-9-3-6-11(12(19)7-9)14(20)18-10-4-1-8(2-5-10)13(16)17/h1-7,19H,(H3,16,17)(H,18,20)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccccc2

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.

LOPAC 01055#729
LOPAC 01083#794
24938-64-5#3104
2277-92-1#3269
87-10-5#6716
97-32-5#7733
756059#10716
650638#11046
307235#11169
1913217#11350
1774507#11361
1774502#11363
1774503#11371
1867038#11388
1315790#11408
1048033#11505
1409129#11541
525#11946
1409588#12464
1491311#12669

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.717 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.248; 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 · 2095