Molecule card · MolClass #20049

1574

1574: 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: 20049
InChIKey: AWCMDTMSPRXSSZ-RWPDHJIBSA-N
Canonical SMILES: Cn5c6ccccc6(nc5(C(=O)C(Cc1cccc(c1)C(=N)N)NC(=O)C3CCC2CN(CC(=O)N23)C(=O)CCc4ccccc4))
Standard InChI: InChI=1S/C35H37N7O4/c1-40-28-13-6-5-12-26(28)38-34(40)32(45)27(19-23-10-7-11-24(18-23)33(36)37)39-35(46)29-16-15-25-20-41(21-31(44)42(25)29)30(43)17-14-22-8-3-2-4-9-22/h2-13,18,25,27,29H,14-17,19-21H2,1H3,(H3,36,37)(H,39,46)/t25-,27-,29-/m0/s1
Stored Murcko scaffold: n1c([CH]C(N[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)Cc5ccccc5)[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: 10; 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: 154.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 619.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.026; 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 · 1574