Molecule card · MolClass #20972

2535

2535: 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: 20972
InChIKey: MBORQLOGQVKOJY-FUHWJXTLSA-N
Canonical SMILES: NC(C1CCCCC1)C(=O)N3CCCC3(C(=O)NCc2cc(ccc2(O))Cl)
Standard InChI: InChI=1S/C20H28ClN3O3/c21-15-8-9-17(25)14(11-15)12-23-19(26)16-7-4-10-24(16)20(27)18(22)13-5-2-1-3-6-13/h8-9,11,13,16,18,25H,1-7,10,12,22H2,(H,23,26)/t16-,18+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCCC3)CCC2

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.

323#18837
325#18839
823#19330
963#19452
1011#19500
2598#21030
2935#21354
3414#21815
3431#21832
3729#22115
3730#22116
3733#22119
3734#22120
3857#22229
3997#22362
4842#23168
4973#23293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.908 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.432; 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 · 2535