Molecule card · MolClass #19013

501

501: 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: 19013
InChIKey: CFJPGNXSPHQGHV-PMCHYTPCSA-N
Canonical SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)C4CCCN4(C(=O)C(Cc2ccccc2)NC(=O)NS(=O)(=O)c3ccc(C)cc3)
Standard InChI: InChI=1S/C30H34N6O8S2/c1-20-10-14-23(15-11-20)46(42,43)35-30(39)33-25(19-21-7-4-3-5-8-21)28(38)36-18-6-9-26(36)27(37)32-22-12-16-24(17-13-22)45(40,41)34-29(31)44-2/h3-5,7-8,10-17,25-26H,6,9,18-19H2,1-2H3,(H2,31,34)(H,32,37)(H2,33,35,39)/t25-,26?/m0/s1
Stored Murcko scaffold: S(N[CH]NC([CH]N1CCCC1[CH]Nc2ccccc2)Cc3ccccc3)c4ccccc4

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.

2330#20779
3976#22341

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 670.76 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.04; 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 · 501