Molecule card · MolClass #19495

1006

1006: 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: 19495
InChIKey: SHHNTNYQWYJYKN-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC(=O)c2ccc3cc(ccc3(c2))C(=N)N
Standard InChI: InChI=1S/C20H19N3O/c1-2-13-3-9-18(10-4-13)23-20(24)17-8-6-14-11-16(19(21)22)7-5-15(14)12-17/h3-12H,2H2,1H3,(H3,21,22)(H,23,24)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc3ccccc3c2

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.

996#19485
1000#19489
1002#19491
1713#20187
2488#20929
2512#20953
4501#22843

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.77; 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 · 1006