Molecule card · MolClass #32982
26725150
26725150: 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
- 26725150Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32982
- InChIKey
- PCKURHWZBYEWOI-HNNXBMFYSA-N
- Canonical SMILES
- NCCCCC3CNC(N3(CC1(CC1)c2ccccc2))=S
- Standard InChI
- InChI=1S/C17H25N3S/c18-11-5-4-8-15-12-19-16(21)20(15)13-17(9-10-17)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13,18H2,(H,19,21)/t15-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2(CN3[CH]NCC3)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.955
- 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 · 26725150