Structure of molecule 21984

Molecule card · MolClass #21984

3590

3590: 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
21984
InChIKey
HQONWVCASNZFER-UHFFFAOYSA-N
Canonical SMILES
CC(=N)N1CCC(CC1)COc2ccc3CCN(Cc3(c2))C(=N)N
Standard InChI
InChI=1S/C18H27N5O/c1-13(19)22-7-4-14(5-8-22)12-24-17-3-2-15-6-9-23(18(20)21)11-16(15)10-17/h2-3,10,14,19H,4-9,11-12H2,1H3,(H3,20,21)
Stored Murcko scaffold
O(c1ccc2c(c1)CNCC2)CC3CCNCC3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.441 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.56
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 · 3590