Molecule card · MolClass #23056

4724

4724: 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: 23056
InChIKey: PEPLVUGHLXYWPU-PHJIHURGSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C2C=CCN3C(=O)N(C(=O)N23)C(CSc4ccc(c(c4)Cl)Cl)C(=O)O
Standard InChI: InChI=1S/C23H27Cl2N5O5S/c24-16-8-7-15(10-17(16)25)36-12-19(21(32)33)29-22(34)28-9-1-2-18(30(28)23(29)35)20(31)27-11-13-3-5-14(26)6-4-13/h1-2,7-8,10,13-14,18-19H,3-6,9,11-12,26H2,(H,27,31)(H,32,33)/t13-,14-,18?,19?
Stored Murcko scaffold: S(c1ccccc1)CCn2cn3n(c2)C(C=CC3)[CH]NCC4CCCCC4

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.

220#18736
242#18758
2191#20652
2198#20659
255#20667
2223#20680
2086#21575
3325#23408
230#23412

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.318; 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 · 4724