Molecule card · MolClass #33997
14740854
14740854: 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
- 14740854Antifungal Pump Inhibitors · compound_name14740854Mitochondrial Fusion · compound_name
- MolClass ID
- 33997
- InChIKey
- FTONQWOSFUNKSC-UHFFFAOYSA-N
- Canonical SMILES
- N=C1c5c(N=CN1(CCCO))n(Cc2ccccc2)c(c3ccccc3)c5(c4ccccc4)
- Standard InChI
- InChI=1S/C28H26N4O/c29-27-25-24(22-13-6-2-7-14-22)26(23-15-8-3-9-16-23)32(19-21-11-4-1-5-12-21)28(25)30-20-31(27)17-10-18-33/h1-9,11-16,20,29,33H,10,17-19H2
- Stored Murcko scaffold
- N1=CN[CH]c2c1n(c(-c3ccccc3)c2-c4ccccc4)Cc5ccccc5
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.007
- 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 · 14740854
Mitochondrial Fusion
Dataset #19 · 14740854