Molecule card · MolClass #21492

3074

3074: 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: 21492
InChIKey: YJVFQVDWQUJXRE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n6nc(C(N)=O)c5N=CN(c2ccc(cc2)c4ccccc4(CN3CCCC3))C(=O)c56
Standard InChI: InChI=1S/C30H28N6O3/c1-39-24-14-12-23(13-15-24)36-28-26(27(33-36)29(31)37)32-19-35(30(28)38)22-10-8-20(9-11-22)25-7-3-2-6-21(25)18-34-16-4-5-17-34/h2-3,6-15,19H,4-5,16-18H2,1H3,(H2,31,37)
Stored Murcko scaffold: N1=CN([CH]c2c1cnn2-c3ccccc3)c4ccc(cc4)-c5ccccc5CN6CCCC6

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.

3068#21487
3939#22306

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.704; 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 · 3074