Molecule card · MolClass #29821
17387360
17387360: 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
- 17387360Antifungal Pump Inhibitors · compound_name17387360Mitochondrial Fusion · compound_name
- MolClass ID
- 29821
- InChIKey
- ZHBOQZWTZFBBMI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N3N=C(C(=O)Nc2ccccc2)N4C(=O)C=C(N=C34)c5ccccc5
- Standard InChI
- InChI=1S/C25H19N5O2/c1-17-9-8-14-20(15-17)30-25-27-21(18-10-4-2-5-11-18)16-22(31)29(25)23(28-30)24(32)26-19-12-6-3-7-13-19/h2-16H,1H3,(H,26,32)
- Stored Murcko scaffold
- N=1C(=C[CH]N2C(=NN(c3ccccc3)C12)[CH]Nc4ccccc4)c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.784
- 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 · 17387360
Mitochondrial Fusion
Dataset #19 · 17387360