Molecule card · MolClass #21023

2591

2591: 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: 21023
InChIKey: CMRZVMQGDIWUGI-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC1(CC(=NO1)c2cccc(c2)C(=N)N)C(=O)Nc3ccc(cc3(C))c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C27H27N5O6S/c1-16-12-17(20-8-3-4-9-23(20)39(30,35)36)10-11-21(16)31-26(34)27(15-24(33)37-2)14-22(32-38-27)18-6-5-7-19(13-18)25(28)29/h3-13H,14-15H2,1-2H3,(H3,28,29)(H,31,34)(H2,30,35,36)
Stored Murcko scaffold: N=1OC([CH]Nc2ccc(cc2)-c3ccccc3)CC1c4ccccc4

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.

13#18560
613#19123
754#19263
757#19266
760#19269
776#19285
786#19295
792#19301
2040#20511
2452#20899
2582#21014
2589#21021
2616#21047
2637#21067
3156#21574
3356#21761
3424#21825
4002#22366
4316#22667
4325#22675

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.981; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2591