Molecule card · MolClass #19096

586

586: 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: 19096
InChIKey: MQAWKKFGLSLALH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cn1)NC(=O)c2cc3cc4ccccc4(cc3(cc2(O)))
Standard InChI: InChI=1S/C21H17N5O2/c22-21(23)26-19-6-5-16(11-24-19)25-20(28)17-9-14-7-12-3-1-2-4-13(12)8-15(14)10-18(17)27/h1-11,27H,(H,25,28)(H4,22,23,24,26)
Stored Murcko scaffold: n1cccc(c1)N[CH]c2ccc3cc4ccccc4cc3c2

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.

577#19087
584#19094
3833#22206
3967#22332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.385; 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 · 586