Molecule card · MolClass #21828

3427

3427: 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: 21828
InChIKey: RZMJISBZZNJJSM-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CN2CCN(CCN(CC2)Cc3ccccc3)Cc4ccccc4
Standard InChI: InChI=1S/C27H33N3/c1-4-10-25(11-5-1)22-28-16-18-29(23-26-12-6-2-7-13-26)20-21-30(19-17-28)24-27-14-8-3-9-15-27/h1-15H,16-24H2
Stored Murcko scaffold: c1ccc(cc1)CN2CCN(Cc3ccccc3)CCN(Cc4ccccc4)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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 9.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.689; 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 · 3427