Molecule card · MolClass #32122
17504393
17504393: 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
- 17504393Antifungal Pump Inhibitors · compound_name17504393Mitochondrial Fusion · compound_name
- MolClass ID
- 32122
- InChIKey
- QIVUVXBEULKPNB-UHFFFAOYSA-N
- Canonical SMILES
- COC(C#CCCN(C)C)(c1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C20H23NO/c1-21(2)17-11-10-16-20(22-3,18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15H,11,17H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)Cc2ccccc2
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.
- LOPAC 00111#330
- LOPAC 00763#358
- LOPAC 00929#437
- LOPAC 01111#811
- LOPAC 00609#833
- Adiphenine hydrochloride#1408
- Isopropamide iodide#1810
- HEXACHLOROPHENE#2064
- DICHLOROPHENE#2254
- 3,4-DIMETHOXYDALBERGIONE#2313
- 2467-03-0#2435
- 25058-17-7#2438
- 94887-71-5#2459
- 120-32-1#2809
- 50-29-3#2849
- 147974-61-6#3016
- 173450-39-0#3194
- 27776-01-8#3219
- 6926-47-2#3260
- 101-77-9#3306
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.901
- 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 · 17504393
Mitochondrial Fusion
Dataset #19 · 17504393