Molecule card · MolClass #21221

2793

2793: 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: 21221
InChIKey: WTZRHKMMAVQPDV-ZDKQOFBKSA-N
Canonical SMILES: CC(C)c1ccc(cc1)NC(=O)N6CCCC6(C(=O)N5CCC2C5(C(C)C(=O)N2c4nc3ccccc3s4))
Standard InChI: InChI=1S/C29H33N5O3S/c1-17(2)19-10-12-20(13-11-19)30-28(37)32-15-6-8-23(32)27(36)33-16-14-22-25(33)18(3)26(35)34(22)29-31-21-7-4-5-9-24(21)38-29/h4-5,7,9-13,17-18,22-23,25H,6,8,14-16H2,1-3H3,(H,30,37)/t18-,22-,23-,25+/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)N3[CH]CC4N([CH]C5N([CH]Nc6ccccc6)CCC5)CCC34

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.638; 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 · 2793