Molecule card · MolClass #19330

823

823: 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: 19330
InChIKey: UUBLAEDHGPEGDK-ICSRJNTNSA-N
Canonical SMILES: CCNC(=O)Oc3ccc(cc3(CNC(=O)C2CCCN2(C(=O)C(N)C1CCCCC1)))Cl
Standard InChI: InChI=1S/C23H33ClN4O4/c1-2-26-23(31)32-19-11-10-17(24)13-16(19)14-27-21(29)18-9-6-12-28(18)22(30)20(25)15-7-4-3-5-8-15/h10-11,13,15,18,20H,2-9,12,14,25H2,1H3,(H,26,31)(H,27,29)/t18-,20-/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
963#19452
1011#19500
2535#20972
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.986 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.257; 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 · 823