Molecule card · MolClass #19764

1275

1275: 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: 19764
InChIKey: MEKRDHSNRSMMJK-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(CCCCN)n3
Standard InChI: InChI=1S/C21H25N5O3S/c1-15-14-19(26(25-15)13-5-4-12-22)21(27)24-17-10-8-16(9-11-17)18-6-2-3-7-20(18)30(23,28)29/h2-3,6-11,14H,4-5,12-13,22H2,1H3,(H,24,27)(H2,23,28,29)
Stored Murcko scaffold: n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)[nH]1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.101; 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 · 1275