Molecule card · MolClass #28808

22405328

22405328: 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: 22405328Antifungal Pump Inhibitors · compound_name
MolClass ID: 28808
InChIKey: GJBNQONAXIDUNY-UHFFFAOYSA-N
Canonical SMILES: Nc1c(cc(F)c(c1Br)N2CCNCC2)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H12BrFN4O2/c11-8-9(13)7(16(17)18)5-6(12)10(8)15-3-1-14-2-4-15/h5,14H,1-4,13H2
Stored Murcko scaffold: c1ccc(cc1)N2CCNCC2

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.

LOPAC 00545#203
LOPAC 00542#1040
Dropropizine (R,S)#1620
92-54-6#5328
1942993#17178
1985357#17492
14726915#29881
14719166#31755
14731777#35293
24781204#46078
14726095#51849
7976159#51965
Cl.COc1ccccc1N1CCNCC1#153840
Cl.Cl.Clc1cccc(c1)N1CCNCC1#153841
[O-][N+](=O)c1cc(ccc1N1CCN(CCO)CC1)C(F)(F)F#154144
Cl.FC(F)(F)c1cccc(N2CCNCC2)c1#155917

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.13 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.647; 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 · 22405328