Molecule card · MolClass #21205

2777

2777: 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: 21205
InChIKey: CVSGRNFJWWRTEX-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))S(=O)(=O)c2ccc(cc2)NO)C(=O)c3nccs3
Standard InChI: InChI=1S/C21H28N8O6S2/c22-21(23)25-7-1-2-16(19(32)20-24-8-11-36-20)26-17(30)12-28-9-10-29(13-18(28)31)37(34,35)15-5-3-14(27-33)4-6-15/h3-6,8,11,16,27,33H,1-2,7,9-10,12-13H2,(H,26,30)(H4,22,23,25)
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN(Sc3ccccc3)CC2

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.

1477#19965
1495#19982
1503#19990
1505#19992
1511#19998
1522#20006
1536#20020
1548#20028
2079#20547
2824#21252
3163#21581
3907#22274
3910#22277
3949#22315
4886#23210
4895#23218
4934#23256

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 247.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.308; 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 · 2777