Molecule card · MolClass #29132
17409510
17409510: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17409510Antifungal Pump Inhibitors · compound_name17409510Mitochondrial Fusion · compound_name
- MolClass ID
- 29132
- InChIKey
- DNDXLTGZQWNZNF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)n2cnc(c2)C(=O)Nc3cccnc3
- Standard InChI
- InChI=1S/C15H13N5O/c1-11-4-2-6-14(18-11)20-9-13(17-10-20)15(21)19-12-5-3-7-16-8-12/h2-10H,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2ncn(c2)-c3ncccc3
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.666
- 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 · 17409510
Mitochondrial Fusion
Dataset #19 · 17409510