Molecule card · MolClass #32935
864908
864908: 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
- 864908Antifungal Pump Inhibitors · compound_name864908Mitochondrial Fusion · compound_name
- MolClass ID
- 32935
- InChIKey
- ZKSJDJCDPAHDEZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)NC4=NCN(Cc2ccccc2)CN4(Cc3ccccc3)
- Standard InChI
- InChI=1S/C23H26N6/c1-18-13-19(2)26-22(25-18)27-23-24-16-28(14-20-9-5-3-6-10-20)17-29(23)15-21-11-7-4-8-12-21/h3-13H,14-17H2,1-2H3,(H,24,25,26,27)
- Stored Murcko scaffold
- n1cccnc1NC2=NCN(Cc3ccccc3)CN2Cc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.733
- 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 · 864908
Mitochondrial Fusion
Dataset #19 · 864908