Molecule card · MolClass #29140
24818932
24818932: 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
- 24818932Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29140
- InChIKey
- ROKGRWXPJCLASC-UHFFFAOYSA-N
- Canonical SMILES
- COC(CN3CCc2c(C)nc1c(C#N)cnn1c23)OC
- Standard InChI
- InChI=1S/C14H17N5O2/c1-9-11-4-5-18(8-12(20-2)21-3)14(11)19-13(17-9)10(6-15)7-16-19/h7,12H,4-5,8H2,1-3H3
- Stored Murcko scaffold
- n1cc2c(NCC2)n3nccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.192
- 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 · 24818932