Molecule card · MolClass #26610
7965102
7965102: 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
- 7965102Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26610
- InChIKey
- ATMGIUWACRWJMB-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCc3nn(CC(=O)NC1CCCC(C)C1(C))cc3(C2)
- Standard InChI
- InChI=1S/C18H29N3O/c1-12-7-8-17-15(9-12)10-21(20-17)11-18(22)19-16-6-4-5-13(2)14(16)3/h10,12-14,16H,4-9,11H2,1-3H3,(H,19,22)
- Stored Murcko scaffold
- n1c2c(cn1C[CH]NC3CCCCC3)CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.845
- 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 · 7965102