Molecule card · MolClass #20647

2185

2185: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20647
InChIKey: QFBJIZXHKQTLTR-KBEVGPIXSA-N
Canonical SMILES: OC(=O)CNC(CC1CCCCC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CC3CCNCC3)C(=O)c4nccs4
Standard InChI: InChI=1S/C31H43N5O5S/c37-27(38)20-34-25(18-21-7-3-1-4-8-21)29(40)36-26(19-22-9-5-2-6-10-22)30(41)35-24(17-23-11-13-32-14-12-23)28(39)31-33-15-16-42-31/h2,5-6,9-10,15-16,21,23-26,32,34H,1,3-4,7-8,11-14,17-20H2,(H,35,41)(H,36,40)(H,37,38)/t24?,25-,26+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]C(N[CH]CCC2CCCCC2)Cc3ccccc3)CC4CCNCC4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.771 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.062; 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 · 2185