Molecule card · MolClass #30341
17401122
17401122: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17401122Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30341
- InChIKey
- GJHJTVOQFVWSJP-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc(OC)c4(OCc1cc(c(C)cc1(C))C2C3CCCC=C3(C(C#N)=C(N)C2(C#N)(C#N)))
- Standard InChI
- InChI=1S/C30H30N4O3/c1-18-12-19(2)23(13-20(18)15-37-28-25(35-3)10-7-11-26(28)36-4)27-22-9-6-5-8-21(22)24(14-31)29(34)30(27,16-32)17-33/h7-8,10-13,22,27H,5-6,9,15,34H2,1-4H3
- Stored Murcko scaffold
- O(c1ccccc1)Cc2cccc(c2)C3CC=CC4=CCCCC43
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
- 4
- 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
- 125.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.585 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.464
- 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 · 17401122