Structure of molecule 31961

Molecule card · MolClass #31961

14741553

14741553: 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
14741553Antifungal Pump Inhibitors · compound_name
14741553Mitochondrial Fusion · compound_name
MolClass ID
31961
InChIKey
NVGCDJZHZBZZAY-CXUHLZMHSA-N
Canonical SMILES
Cc1cc(C)n(n1)c3nnc(C)n3(N=Cc2ccccc2(O))
Standard InChI
InChI=1S/C15H16N6O/c1-10-8-11(2)20(19-10)15-18-17-12(3)21(15)16-9-13-6-4-5-7-14(13)22/h4-9,22H,1-3H3/b16-9+
Stored Murcko scaffold
n1nc(n(N=Cc2ccccc2)c1)-n3nccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
81.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.328 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.857
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 · 14741553

  • Mitochondrial Fusion

    Dataset #19 · 14741553