Molecule card · MolClass #33220

49644824

49644824: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 49644824Antifungal Pump Inhibitors · compound_name
MolClass ID: 33220
InChIKey: IESJVVPRMOTVCD-UHFFFAOYSA-N
Canonical SMILES: CCC=2CC(O)(c1ccc(C)cc1)N(N=2)C(=O)c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H19N3O4/c1-3-16-12-19(24,15-9-7-13(2)8-10-15)21(20-16)18(23)14-5-4-6-17(11-14)22(25)26/h4-11,24H,3,12H2,1-2H3
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]c3ccccc3

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.

1939472#17932
1576345#18421
47204716#27617
47203206#30069
17412335#40645
17387364#40812
22412413#41614
24790295#44213
17509157#45404
17508877#47022
17508388#47074
24803088#47136
CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1#153332

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.914; 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 · 49644824