Molecule card · MolClass #30509

85149158

85149158: 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: 85149158Antifungal Pump Inhibitors · compound_name
MolClass ID: 30509
InChIKey: UVJNNOXCXHNVCM-NTCAYCPXSA-N
Canonical SMILES: COc2c3ccc(cc3(nc1occc12))OCCC(C)=CC(=O)C=C(C)C
Standard InChI: InChI=1S/C22H23NO4/c1-14(2)11-16(24)12-15(3)7-9-26-17-5-6-18-20(13-17)23-22-19(8-10-27-22)21(18)25-4/h5-6,8,10-13H,7,9H2,1-4H3/b15-12+
Stored Murcko scaffold: n1c2occc2cc3ccccc13

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.

Evoxine#1379
Skimmianine#1395
DICTAMNINE#2151
EVOXINE#2295
522-19-0#3303
20643-71-4#4868
523-66-0#5002
2221-41-2#5058
524-15-2#5461
2255-50-7#6073
484-08-2#6093
530-52-9#6916
24824123#26901
14718682#38663
24823937#40233
COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1#151624

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.033; 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 · 85149158