Structure of molecule 34110

Molecule card · MolClass #34110

87345611

87345611: 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
87345611Antifungal Pump Inhibitors · compound_name
MolClass ID
34110
InChIKey
OHUYUZQKKZNYPY-UHFFFAOYSA-N
Canonical SMILES
COc1ccc4c(c1)c(c2ccc(cc2)OCCN(C)C)c(c3ccccc3(OC))s4
Standard InChI
InChI=1S/C26H27NO3S/c1-27(2)15-16-30-19-11-9-18(10-12-19)25-22-17-20(28-3)13-14-24(22)31-26(25)21-7-5-6-8-23(21)29-4/h5-14,17H,15-16H2,1-4H3
Stored Murcko scaffold
s1c2ccccc2c(-c3ccccc3)c1-c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
59.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
433.565 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.818
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 87345611