Molecule card · MolClass #33463

4256625

4256625: 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: 4256625Antifungal Pump Inhibitors · compound_name
MolClass ID: 33463
InChIKey: QXMYSEITVKCXRB-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1(O))C(C#N)N2CCCCC2
Standard InChI: InChI=1S/C14H18N2O2/c1-18-13-7-5-6-11(14(13)17)12(10-15)16-8-3-2-4-9-16/h5-7,12,17H,2-4,8-9H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CN2CCCCC2

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.

93793-83-0#4750
24#9155
26#9157
2845758#10332
7977005#32350
24802579#32568
24789634#42034
24809802#48269
OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1#154685
CC(C)(C)NC(=S)NC1CCN(CC1)Cc1ccccc1#154995
N#CC(N1CCCCC1)c1ccccc1#155010

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.236; 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 · 4256625