Molecule card · MolClass #19992

1505

1505: 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: 19992
InChIKey: MQHZVPJACALLTJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N3CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C3
Standard InChI: InChI=1S/C23H30N8O6S2/c1-15(32)28-16-4-6-17(7-5-16)39(36,37)31-11-10-30(20(34)14-31)13-19(33)29-18(3-2-8-27-23(24)25)21(35)22-26-9-12-38-22/h4-7,9,12,18H,2-3,8,10-11,13-14H2,1H3,(H,28,32)(H,29,33)(H4,24,25,27)
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
1511#19998
1522#20006
1536#20020
1548#20028
2079#20547
2777#21205
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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 246.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.029; 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 · 1505