Structure of molecule 2560

Molecule card · MolClass #2560

23491-44-3

23491-44-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
2560
InChIKey
DUMVHMQPWKUTSG-KOEQRZSOSA-N
Canonical SMILES
CN1CCN(CC1)c2ccc3[nH]c(nc3(c2))c4ccc5[nH]c(nc5(c4))c6ccc(O)cc6
Standard InChI
InChI=1S/C25H22N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3/b25-17+
Stored Murcko scaffold
n1c2cc(ccc2[nH]c1-c3ccccc3)-c4nc5cc(ccc5[nH]4)N6CCNCC6

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.499 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.084
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.

  • Toxicity Benchmark

    Dataset #5 · 23491-44-3

  • Ames Categorization

    Dataset #6 · 23491-44-3