Molecule card · MolClass #30046

85198139

85198139: 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: 85198139Antifungal Pump Inhibitors · compound_name
MolClass ID: 30046
InChIKey: PJJFMAONZPYFOS-UHFFFAOYSA-N
Canonical SMILES: COc1cc2cnc(CCCC#N)cc2(cc1(OC))
Standard InChI: InChI=1S/C15H16N2O2/c1-18-14-8-11-7-13(5-3-4-6-16)17-10-12(11)9-15(14)19-2/h7-10H,3-5H2,1-2H3
Stored Murcko scaffold: n1ccc2ccccc2c1

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 00439#112
LOPAC 00436#530
LOPAC 00606#593
LOPAC 00438#752
Dimethisoquin hydrochloride#1879
119-65-3#4434
2596#11228
1257868#18400
C067-0095#24955
26665254#26212
26665134#27102
4243836#27848
17387417#28445
85198288#29285
842587#30386
26659215#30911
24814683#30959
4258343#31608
24824761#31750
17517209#33571

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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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.752; 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 · 85198139