Molecule card · MolClass #19695

1206

1206: 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: 19695
InChIKey: UXRQJPCPGQNTSH-KJMVQNPESA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C5CCCN5(C(=O)C34(CC2CC(CC(C2)C3)C4))
Standard InChI: InChI=1S/C23H37N3O2/c24-19-5-3-15(4-6-19)14-25-21(27)20-2-1-7-26(20)22(28)23-11-16-8-17(12-23)10-18(9-16)13-23/h15-20H,1-14,24H2,(H,25,27)/t15?,16?,17?,18?,19?,20-,23?/m0/s1
Stored Murcko scaffold: [CH](NCC1CCCCC1)C2N([CH]C34CC5CC(CC(C5)C3)C4)CCC2

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: 387.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.306; 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 · 1206