Molecule card · MolClass #21991

3597

3597: 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: 21991
InChIKey: CLSRIFHZLIMHCQ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NCC(=O)c1ccccc1)c(O)c3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C25H26N4O3/c1-16-7-12-21(28-15-22(30)18-5-3-2-4-6-18)24(32)20(16)13-23(31)29-14-17-8-10-19(11-9-17)25(26)27/h2-12,28,32H,13-15H2,1H3,(H3,26,27)(H,29,31)
Stored Murcko scaffold: c1ccc(cc1)[CH]CNc2cccc(c2)C[CH]NCc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.026; 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 · 3597