Structure of molecule 34108

Molecule card · MolClass #34108

87345613

87345613: 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
87345613Antifungal Pump Inhibitors · compound_name
MolClass ID
34108
InChIKey
PCPKYJIEWIMBSR-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)c5c(c2ccc(cc2)OCCN3CCCC3)c4cc(ccc4s5)OC
Standard InChI
InChI=1S/C28H29NO3S/c1-30-23-7-5-6-21(18-23)28-27(25-19-24(31-2)12-13-26(25)33-28)20-8-10-22(11-9-20)32-17-16-29-14-3-4-15-29/h5-13,18-19H,3-4,14-17H2,1-2H3
Stored Murcko scaffold
O(c1ccc(cc1)-c2c(sc3ccccc32)-c4ccccc4)CCN5CCCC5

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
459.602 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.324
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 · 87345613