Molecule card · MolClass #21404

2985

2985: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21404
InChIKey: HLQIVSDFLBJBKY-HXUWFJFHSA-N
Canonical SMILES: CCC(C)NC(=O)c1cc(N)cc(c1)C4=CN=C(NC(C)C)C(=O)N4(CC(=O)NCc2ccc(cc2C(=O)Nc3ccncc3)C(=N)N)
Standard InChI: InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
Stored Murcko scaffold: n1ccc(cc1)N[CH]c2ccccc2CN[CH]CN3[CH]C=NC=C3c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 652.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.448; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2985