Molecule card · MolClass #30481
24835269
24835269: 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
- 24835269Antifungal Pump Inhibitors · compound_name24835269Mitochondrial Fusion · compound_name
- MolClass ID
- 30481
- InChIKey
- HMBKTQQANBQUJM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C4C5=C(O)CCCC5(=Nc3c4(c(C)nn3(c2ccccn2)))
- Standard InChI
- InChI=1S/C21H20N4O2/c1-12-9-10-16(27-12)20-18-13(2)24-25(17-8-3-4-11-22-17)21(18)23-14-6-5-7-15(26)19(14)20/h3-4,8-11,20,26H,5-7H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1-n2ncc3c2N=C4C(=CCCC4)C3c5occc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.613
- 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 · 24835269
Mitochondrial Fusion
Dataset #19 · 24835269