Molecule card · MolClass #20078

1604

1604: 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: 20078
InChIKey: RFKOWMIZGSXCQX-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)N(C(=O)CCC(=O)O)c4ccc5nc(C)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C31H35N7O3/c1-19(32)36-13-11-25(12-14-36)38(29(39)9-10-30(40)41)26-7-8-27-28(17-26)37(20(2)35-27)18-21-3-4-22-5-6-23(31(33)34)16-24(22)15-21/h3-8,15-17,25,32H,9-14,18H2,1-2H3,(H3,33,34)(H,40,41)
Stored Murcko scaffold: n1cn(c2cc([N]C3CCNCC3)ccc12)Cc4ccc5ccccc5c4

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.

2897#21317

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.603; 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 · 1604