Molecule card · MolClass #32065
17401166
17401166: 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
- 17401166Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32065
- InChIKey
- JIDFWHQSJCXTCB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cnn1(C))c3c(C#N)c(N)nc2CCCCCCc23
- Standard InChI
- InChI=1S/C17H21N5/c1-11-14(10-20-22(11)2)16-12-7-5-3-4-6-8-15(12)21-17(19)13(16)9-18/h10H,3-8H2,1-2H3,(H2,19,21)
- Stored Murcko scaffold
- n1cc(c[nH]1)-c2ccnc3c2CCCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.129
- 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 · 17401166