Structure of molecule 27978

Molecule card · MolClass #27978

24819764

24819764: 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

Imported compound names
24819764Antifungal Pump Inhibitors · compound_name
24819764Mitochondrial Fusion · compound_name
MolClass ID
27978
InChIKey
UANGGBODASIPBX-RMKNXTFCSA-N
Canonical SMILES
Cc2nc3nc(N)nn3(c(C)c2(CC=Cc1ccccc1))
Standard InChI
InChI=1S/C16H17N5/c1-11-14(10-6-9-13-7-4-3-5-8-13)12(2)21-16(18-11)19-15(17)20-21/h3-9H,10H2,1-2H3,(H2,17,20)/b9-6+
Stored Murcko scaffold
n1cnn2cc(cnc12)CC=Cc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
69.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
279.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.757
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24819764

  • Mitochondrial Fusion

    Dataset #19 · 24819764