Molecule card · MolClass #29881

14726915

14726915: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14726915Antifungal Pump Inhibitors · compound_name
MolClass ID: 29881
InChIKey: CAIIXUNQAOJWCW-UHFFFAOYSA-N
Canonical SMILES: N#Cc1cc(F)c(cc1Cl)N2CCNCC2
Standard InChI: InChI=1S/C11H11ClFN3/c12-9-6-11(10(13)5-8(9)7-14)16-3-1-15-2-4-16/h5-6,15H,1-4H2
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
22405328#28808
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.261; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14726915