Molecule card · MolClass #19653

1164

1164: 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: 19653
InChIKey: HLXCREKUUBGAKT-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1cccc(c1)C4=C(N=C(NCCc2ccccc2)C(=O)N4(CC(=O)NCc3ccc(cc3)C(=N)N))Cl
Standard InChI: InChI=1S/C30H32ClN7O2/c1-37(2)24-10-6-9-23(17-24)26-27(31)36-29(34-16-15-20-7-4-3-5-8-20)30(40)38(26)19-25(39)35-18-21-11-13-22(14-12-21)28(32)33/h3-14,17H,15-16,18-19H2,1-2H3,(H3,32,33)(H,34,36)(H,35,39)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCCc3ccccc3)C[CH]NCc4ccccc4

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.

634#19144
1168#19657
1189#19678
1197#19686
1199#19688
1214#19703
1215#19704
1228#19717
1239#19728
1240#19729
2677#21107
2688#21117
2691#21120
2708#21136
2709#21137
2720#21148
2741#21169
3189#21606
3234#21648
3293#21704

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.075 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.04; 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 · 1164