Molecule card · MolClass #30066
24834639
24834639: 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
- 24834639Antifungal Pump Inhibitors · compound_name24834639Mitochondrial Fusion · compound_name
- MolClass ID
- 30066
- InChIKey
- IGVAYTZHBVOCSO-UHFFFAOYSA-O
- Canonical SMILES
- O=C(C[N+]12(CCN(CC1)CC2))NCCc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C16H21Cl2N3O/c17-14-2-1-13(15(18)11-14)3-4-19-16(22)12-21-8-5-20(6-9-21)7-10-21/h1-2,11H,3-10,12H2/p+1
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]C[N+]23CCN(CC2)CC3
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
- 3
- 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
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.589
- 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 · 24834639
Mitochondrial Fusion
Dataset #19 · 24834639