Structure of molecule 29231

Molecule card · MolClass #29231

865354

865354: 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
865354Antifungal Pump Inhibitors · compound_name
865354Mitochondrial Fusion · compound_name
MolClass ID
29231
InChIKey
AWLPLKJOTUIFBB-UHFFFAOYSA-N
Canonical SMILES
Cc5nn3c(nc1CCCc1c3(n2ccnc2))c5(c4ccccc4)
Standard InChI
InChI=1S/C19H17N5/c1-13-17(14-6-3-2-4-7-14)18-21-16-9-5-8-15(16)19(24(18)22-13)23-11-10-20-12-23/h2-4,6-7,10-12H,5,8-9H2,1H3
Stored Murcko scaffold
n1ccn(c1)-c2c3c(nc4c(cnn42)-c5ccccc5)CCC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
48.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.372 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.465
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 · 865354

  • Mitochondrial Fusion

    Dataset #19 · 865354