Molecule card · MolClass #22832

4488

4488: 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: 22832
InChIKey: IHWQZDBTWMPDIP-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(cc2(OCCc1ccc(cc1)Cl))C(=O)NCC3CCN(CC3)c4ccncc4
Standard InChI: InChI=1S/C27H30ClN3O3/c1-33-25-7-4-22(18-26(25)34-17-12-20-2-5-23(28)6-3-20)27(32)30-19-21-10-15-31(16-11-21)24-8-13-29-14-9-24/h2-9,13-14,18,21H,10-12,15-17,19H2,1H3,(H,30,32)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(CN[CH]c3cccc(OCCc4ccccc4)c3)CC2

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.

758#19267
767#19276
796#19304
805#19312
814#19321
825#19332
827#19334
1738#20212
2430#20878
2473#20916
2559#20992
2619#21050
2621#21052
3191#21608
3349#21755
3855#22227
4828#23156

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.999 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.106; 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 · 4488