Structure of molecule 21004

Molecule card · MolClass #21004

2571

2571: 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
21004
InChIKey
QPPHMYQNDNAZMQ-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)NC(=O)NC2CCN(CC2)Cc3ccccc3
Standard InChI
InChI=1S/C20H25N5O/c21-19(22)16-7-4-8-18(13-16)24-20(26)23-17-9-11-25(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H3,21,22)(H2,23,24,26)
Stored Murcko scaffold
c1ccc(cc1)N[CH]NC2CCN(Cc3ccccc3)CC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
94.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.446 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.632
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 · 2571