Molecule card · MolClass #23396

229

229: 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: 23396
InChIKey: VYXHRFWVUATLSI-UHFFFAOYSA-N
Canonical SMILES: Cc5nc(N)ccc5(CNC(=O)C1C=CCN2C(=O)N(C(=O)N12)C(CSc3ccc(c(c3)Cl)Cl)C(=O)N4CCCC4)
Standard InChI: InChI=1S/C27H29Cl2N7O4S/c1-16-17(6-9-23(30)32-16)14-31-24(37)21-5-4-12-34-26(39)35(27(40)36(21)34)22(25(38)33-10-2-3-11-33)15-41-18-7-8-19(28)20(29)13-18/h4-9,13,21-22H,2-3,10-12,14-15H2,1H3,(H2,30,32)(H,31,37)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)C([CH]N4CCCC4)CSc5ccccc5

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.

231#23400
244#23401

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.725; 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 · 229