Structure of molecule 15384

Molecule card · MolClass #15384

1908928

1908928: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24820326Antifungal Pump Inhibitors · compound_name
24820326Mitochondrial Fusion · compound_name
MolClass ID
15384
InChIKey
STHVRRJPUDSEFZ-HGEIODPWSA-N
Canonical SMILES
COc1ccc(cc1)c3cnc2nc(N=CN(C)C)nn2c3(N=CN(C)C)
Standard InChI
InChI=1S/C18H22N8O/c1-24(2)11-20-16-15(13-6-8-14(27-5)9-7-13)10-19-18-22-17(23-26(16)18)21-12-25(3)4/h6-12H,1-5H3/b20-11+,21-12+
Stored Murcko scaffold
n1cnn2cc(cnc12)-c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
83.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.943
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1908928

  • Antifungal Pump Inhibitors

    Dataset #18 · 24820326

  • Mitochondrial Fusion

    Dataset #19 · 24820326