Structure of molecule 23002

Molecule card · MolClass #23002

4668

4668: 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
23002
InChIKey
BBRLAOIOVXCZMK-UHFFFAOYSA-N
Canonical SMILES
CCCN(Cc1ccncc1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI
InChI=1S/C21H29N5O3/c1-3-9-26(15-17-5-7-24-8-6-17)20(27)18-12-16(2)13-19(14-18)28-10-4-11-29-25-21(22)23/h5-8,12-14H,3-4,9-11,15H2,1-2H3,(H4,22,23,25)
Stored Murcko scaffold
n1ccc(cc1)C[N][CH]c2ccccc2

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.

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
12
CDK 2.12 · 2026-08-19
Topological polar surface area
116.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.487 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.094
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 · 4668