Molecule card · MolClass #22838

4496

4496: 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: 22838
InChIKey: BVRKNAFHDTVNOI-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Cn3ccc2cc(ccc23)C(=N)N
Standard InChI: InChI=1S/C17H17N5/c18-16(19)13-3-1-2-11(8-13)10-22-7-6-12-9-14(17(20)21)4-5-15(12)22/h1-9H,10H2,(H3,18,19)(H3,20,21)
Stored Murcko scaffold: c1ccc(cc1)Cn2ccc3ccccc32

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 00754#197
LOPAC 00910#452
LOPAC 01017#608
LOPAC 01113#706
3214792#11746
3215402#11783
1914131#12553
1914594#12603
1914646#12608
1723076#12655
850#19356
855#19361
865#19370
867#19372
873#19376
882#19383
2522#20963
2639#21069
14726276#47878
26719785#48921

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 104.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.409; 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 · 4496