Molecule card · MolClass #20022

1538

1538: 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: 20022
InChIKey: CKRQXNYHHJWLPU-LECRGTDLSA-N
Canonical SMILES: NC(=N)N3CCCC(CC(NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NC2CCCN(C(=N)N)C2(O))C3
Standard InChI: InChI=1S/C24H39N9O5S/c25-23(26)32-10-4-8-17(14-32)12-19(31-39(37,38)15-16-6-2-1-3-7-16)21(35)29-13-20(34)30-18-9-5-11-33(22(18)36)24(27)28/h1-3,6-7,17-19,22,31,36H,4-5,8-15H2,(H3,25,26)(H3,27,28)(H,29,35)(H,30,34)/t17?,18-,19+,22?/m0/s1
Stored Murcko scaffold: S(NC([CH]NC[CH]NC1CNCCC1)CC2CNCCC2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 239.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.852; 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 · 1538