Molecule card · MolClass #19504

1015

1015: 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: 19504
InChIKey: XYHQRSYCQQCWPT-ZXFMADEOSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)C2CSC3CCC(NS(=O)(=O)Cc1ccccc1)C(=O)N23)C4(O)
Standard InChI: InChI=1S/C21H30N6O5S2/c22-21(23)26-10-4-7-14(19(26)29)24-18(28)16-11-33-17-9-8-15(20(30)27(16)17)25-34(31,32)12-13-5-2-1-3-6-13/h1-3,5-6,14-17,19,25,29H,4,7-12H2,(H3,22,23)(H,24,28)/t14-,15-,16?,17-,19?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N2C(SCC2[CH]NC3CNCCC3)CC1)Cc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.086; 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 · 1015