Molecule card · MolClass #20525

2057

2057: 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: 20525
InChIKey: DZADXUOYDHUVHY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NCC1(CC(=NO1)c2ccc(c(N)c2)Cl)C(=O)Nc3ccc(cn3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)
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
34#18554
26#18555
35#18556
782#19291
2051#20519
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.997 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.065; 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 · 2057