Molecule card · MolClass #35293

14731777

14731777: 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: 14731777Antifungal Pump Inhibitors · compound_name
MolClass ID: 35293
InChIKey: DNQSSBPVSHYEOZ-LNKIKWGQSA-N
Canonical SMILES: CC=C(C)CN1CCN(CC1)c2ccc(C)cc2
Standard InChI: InChI=1S/C16H24N2/c1-4-14(2)13-17-9-11-18(12-10-17)16-7-5-15(3)6-8-16/h4-8H,9-13H2,1-3H3/b14-4+
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
14726915#29881
14719166#31755
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 6.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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 · 14731777