Molecule card · MolClass #34017
49667489
49667489: 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
- 49667489Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34017
- InChIKey
- LRRFFCMRRRZQSV-QFIPXVFZSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)NC2=CC=C4C(=CC2(=O))C(CCc3cc(OC)c(OC)c(OC)c34)NC(C)=O
- Standard InChI
- InChI=1S/C29H30N2O7/c1-16(32)30-22-11-9-17-14-25(36-3)27(37-4)28(38-5)26(17)20-10-12-23(24(33)15-21(20)22)31-29(34)18-7-6-8-19(13-18)35-2/h6-8,10,12-15,22H,9,11H2,1-5H3,(H,30,32)(H,31,33,34)/t22-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC2=CC=C3c4ccccc4CCCC3=C[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 518.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.065
- 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 · 49667489