Molecule card · MolClass #20577

2110

2110: 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: 20577
InChIKey: FDQWWKDWAOTARD-NUDCOPPTSA-N
Canonical SMILES: CC24(CC(Cc1ccccc1)CC(=O)N4(C(CS2)C(=O)NC(CCCNC(=N)N)C(=O)c3nccs3))
Standard InChI: InChI=1S/C25H32N6O3S2/c1-25-14-17(12-16-6-3-2-4-7-16)13-20(32)31(25)19(15-36-25)22(34)30-18(8-5-9-29-24(26)27)21(33)23-28-10-11-35-23/h2-4,6-7,10-11,17-19H,5,8-9,12-15H2,1H3,(H,30,34)(H4,26,27,29)/t17-,18-,19-,25-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CC(Cc4ccccc4)CC3SC2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.693 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.265; 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 · 2110