Molecule card · MolClass #20073

1599

1599: 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: 20073
InChIKey: AGXPUGADDPTAMM-NDXUQKKJSA-N
Canonical SMILES: Cn5c6ccccc6(nc5(C(=O)C(CC1CCCN(C1)C(=N)N)NC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4))
Standard InChI: InChI=1S/C34H42N8O4/c1-39-27-12-6-5-11-25(27)37-32(39)31(45)26(18-23-10-7-17-40(19-23)34(35)36)38-33(46)28-15-14-24-20-41(21-30(44)42(24)28)29(43)16-13-22-8-3-2-4-9-22/h2-6,8-9,11-12,23-24,26,28H,7,10,13-21H2,1H3,(H3,35,36)(H,38,46)/t23?,24-,26-,28-/m0/s1
Stored Murcko scaffold: n1c([CH]C(N[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)CC5CNCCC5)[nH]c6ccccc16

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 626.75 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.934; 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 · 1599