Molecule card · MolClass #25819
24819332
24819332: 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
- 24819332Antifungal Pump Inhibitors · compound_name24819332Mitochondrial Fusion · compound_name
- MolClass ID
- 25819
- InChIKey
- HKXNBTTVDSJQGN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)c3ccnc2nc(nn23)n4cccc4
- Standard InChI
- InChI=1S/C14H11N5O/c1-10-4-5-12(20-10)11-6-7-15-13-16-14(17-19(11)13)18-8-2-3-9-18/h2-9H,1H3
- Stored Murcko scaffold
- n1ccc(-c2occc2)n3nc(nc13)-n4cccc4
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
- 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
- 61.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.797
- 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 · 24819332
Mitochondrial Fusion
Dataset #19 · 24819332