Molecule card · MolClass #27022
14741588
14741588: 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
- 14741588Antifungal Pump Inhibitors · compound_name14741588Mitochondrial Fusion · compound_name
- MolClass ID
- 27022
- InChIKey
- IGKBQQYBPQYDAW-UHFFFAOYSA-N
- Canonical SMILES
- CC4CC(C)(C)N6C(=O)C3(C(C#N)=C(N)Oc2c3(c(C)nn2(c1ccccc1)))(c5cccc4c56)
- Standard InChI
- InChI=1S/C27H25N5O2/c1-15-13-26(3,4)31-22-18(15)11-8-12-19(22)27(25(31)33)20(14-28)23(29)34-24-21(27)16(2)30-32(24)17-9-6-5-7-10-17/h5-12,15H,13,29H2,1-4H3
- Stored Murcko scaffold
- n1cc2c(OC=CC32[CH]N4c5c(cccc53)CCC4)n1-c6ccccc6
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.806
- 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 · 14741588
Mitochondrial Fusion
Dataset #19 · 14741588