Molecule card · MolClass #21170

2742

2742: 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: 21170
InChIKey: RBNXPGSRKWKQRH-QHZLYBBVSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C2CCc3ccccc3(C2))
Standard InChI: InChI=1S/C23H33N3O2/c24-20-11-7-16(8-12-20)15-25-22(27)21-6-3-13-26(21)23(28)19-10-9-17-4-1-2-5-18(17)14-19/h1-2,4-5,16,19-21H,3,6-15,24H2,(H,25,27)/t16?,19?,20?,21-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC([CH]N3CCCC3[CH]NCC4CCCCC4)C2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.331; 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 · 2742