Molecule card · MolClass #18554

34

34: 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: 18554
InChIKey: MISQUWCVRRHRCQ-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)NCC1(CC(=NO1)c2ccc(c(N)c2)Cl)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C25H27ClN6O6S2/c1-2-11-39(34,35)30-15-25(13-21(32-38-25)16-7-9-19(26)20(27)12-16)24(33)31-23-10-8-17(14-29-23)18-5-3-4-6-22(18)40(28,36)37/h3-10,12,14,30H,2,11,13,15,27H2,1H3,(H2,28,36,37)(H,29,31,33)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(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.

10#18553
26#18555
35#18556
782#19291
2051#20519
2057#20525
2070#20538
2116#20583
2475#20917
2594#21026
3854#22226
4205#22558
4643#22978
4772#23100

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 607.105 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.489; 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 · 34