Molecule card · MolClass #29064
87341690
87341690: 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
- 87341690Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29064
- InChIKey
- ICPQSTROCYLRPU-FFPQZEAJSA-N
- Canonical SMILES
- CC2C(NCC3C1CCC(C1)C23)c5cn(Cc4ccccc4)c6ccccc56
- Standard InChI
- InChI=1S/C26H30N2/c1-17-25-20-12-11-19(13-20)22(25)14-27-26(17)23-16-28(15-18-7-3-2-4-8-18)24-10-6-5-9-21(23)24/h2-10,16-17,19-20,22,25-27H,11-15H2,1H3/t17-,19+,20-,22-,25+,26-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)Cn2cc(c3ccccc32)C4NCC5C6CCC(C6)C5C4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.63
- 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 · 87341690