Molecule card · MolClass #21207

2779

2779: 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: 21207
InChIKey: INDPQHZQXSBCCD-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C23H27N5O2/c1-16-8-10-20(25-13-12-18-6-4-3-5-7-18)23(30)28(16)15-22(29)26-14-19-9-11-21(24)27-17(19)2/h3-11,25H,12-15H2,1-2H3,(H2,24,27)(H,26,29)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC=C([CH]2)NCCc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.389; 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 · 2779