Molecule card · MolClass #34436
49828607
49828607: 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
- 49828607Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34436
- InChIKey
- QCRSFEFCPGFPNK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCC(=O)Nc1cc(ccc1N2CCC3(CC2)(CC(=NO3)c4ccccc4))C(=O)NCCC
- Standard InChI
- InChI=1S/C31H42N4O3/c1-3-5-6-7-11-14-29(36)33-26-22-25(30(37)32-19-4-2)15-16-28(26)35-20-17-31(18-21-35)23-27(34-38-31)24-12-9-8-10-13-24/h8-10,12-13,15-16,22H,3-7,11,14,17-21,23H2,1-2H3,(H,32,37)(H,33,36)
- Stored Murcko scaffold
- N=1OC2(CC1c3ccccc3)CCN(c4ccccc4)CC2
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
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 518.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.573
- 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 · 49828607