Molecule card · MolClass #23050

4718

4718: 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: 23050
InChIKey: VLODMPAGVYPFRM-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)C(=O)c2ccc(cc2)NC(=O)COc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C21H25N5O3/c1-25-9-11-26(12-10-25)21(28)15-5-7-17(8-6-15)24-19(27)14-29-18-4-2-3-16(13-18)20(22)23/h2-8,13H,9-12,14H2,1H3,(H3,22,23)(H,24,27)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CCNCC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.475; 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 · 4718