Molecule card · MolClass #19304

796

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

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 19304
InChIKey: XWSIHPCRYGDRLR-UHFFFAOYSA-N
Canonical SMILES: CNc2ccc(cc2(OCCc1ccc(cc1Cl)Cl))C(=O)NCC3CCN(CC3)c4ccncc4
Standard InChI: InChI=1S/C27H30Cl2N4O2/c1-30-25-5-3-21(16-26(25)35-15-10-20-2-4-22(28)17-24(20)29)27(34)32-18-19-8-13-33(14-9-19)23-6-11-31-12-7-23/h2-7,11-12,16-17,19,30H,8-10,13-15,18H2,1H3,(H,32,34)
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
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
4488#22832
4828#23156

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.727; 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 · 796