Molecule card · MolClass #30576
864561
864561: 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
- 864561Antifungal Pump Inhibitors · compound_name864561Mitochondrial Fusion · compound_name
- MolClass ID
- 30576
- InChIKey
- CXCQJULFABDADJ-UHFFFAOYSA-N
- Canonical SMILES
- CC3CC(c1ccccc1)n4nc(NC(=O)c2ccco2)nc4(N3)
- Standard InChI
- InChI=1S/C17H17N5O2/c1-11-10-13(12-6-3-2-4-7-12)22-17(18-11)20-16(21-22)19-15(23)14-8-5-9-24-14/h2-9,11,13H,10H2,1H3,(H2,18,19,20,21,23)
- Stored Murcko scaffold
- n1c(nn2c1NCCC2c3ccccc3)N[CH]c4occc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.517
- 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 · 864561
Mitochondrial Fusion
Dataset #19 · 864561