Molecule card · MolClass #22453

4094

4094: 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: 22453
InChIKey: MGMRQNKJMRCNMF-UHFFFAOYSA-N
Canonical SMILES: O=C(c4cc1ccccc1n4(Cc2cc(on2)c3ccc(Cl)s3))N5CCC(CC5)Nc6ccncc6
Standard InChI: InChI=1S/C27H24ClN5O2S/c28-26-6-5-25(36-26)24-16-21(31-35-24)17-33-22-4-2-1-3-18(22)15-23(33)27(34)32-13-9-20(10-14-32)30-19-7-11-29-12-8-19/h1-8,11-12,15-16,20H,9-10,13-14,17H2,(H,29,30)
Stored Murcko scaffold: n1ccc(cc1)NC2CCN([CH]c3cc4ccccc4n3Cc5noc(c5)-c6sccc6)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.032 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.437; 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 · 4094