Molecule card · MolClass #29534
24838258
24838258: 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
- 24838258Antifungal Pump Inhibitors · compound_name7964904Mitochondrial Fusion · compound_name
- MolClass ID
- 29534
- InChIKey
- PNNRAAUGNZJZTC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N4N=C(C(=O)N2CCC(C#N)CC2)c5c3ccccc3n(C)c5(C4(=O))
- Standard InChI
- InChI=1S/C25H23N5O3/c1-28-20-6-4-3-5-19(20)21-22(24(31)29-13-11-16(15-26)12-14-29)27-30(25(32)23(21)28)17-7-9-18(33-2)10-8-17/h3-10,16H,11-14H2,1-2H3
- Stored Murcko scaffold
- N1=C([CH]N2CCCCC2)c3c([CH]N1c4ccccc4)[nH]c5ccccc53
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.537
- 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 · 24838258
Mitochondrial Fusion
Dataset #19 · 7964904