Molecule card · MolClass #19659

1170

1170: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 19659
InChIKey: AQEUHBJRRKZFBK-BRVOVERQSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C5CCCN5(C(=O)CC3c4ccccc4(c2ccccc23))
Standard InChI: InChI=1S/C27H33N3O2/c28-19-13-11-18(12-14-19)17-29-27(32)25-10-5-15-30(25)26(31)16-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,18-19,24-25H,5,10-17,28H2,(H,29,32)/t18?,19?,25-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2C[CH]N4CCCC4[CH]NCC5CCCCC5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.454; 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 · 1170