Molecule card · MolClass #19956

1468

1468: 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: 19956
InChIKey: KKNROWNQSDBWFT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c2ccc(CCC(=O)c1cccc(c1)C(=N)N)cc2
Standard InChI: InChI=1S/C17H18N4O/c18-16(19)12-7-4-11(5-8-12)6-9-15(22)13-2-1-3-14(10-13)17(20)21/h1-5,7-8,10H,6,9H2,(H3,18,19)(H3,20,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]CCc2ccccc2

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 01139#846
LOPAC 01157#937
184822#9629
17410121#51064
856307#52430
FM 00136#59172
Cc1ccc(O)c(c1)C(=O)CC(O)(c1ccccc1)C(F)(F)F#152755
Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1#154036

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.817; 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 · 1468