Structure of molecule 34124

Molecule card · MolClass #34124

85201177

85201177: 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
85201177Antifungal Pump Inhibitors · compound_name
MolClass ID
34124
InChIKey
YVHSEHDASOFABT-UHFFFAOYSA-N
Canonical SMILES
COc1ccc5c(c1)c(c2ccc(cc2)OCCN3CCCC3)c(c4ccccc4(OC))s5
Standard InChI
InChI=1S/C28H29NO3S/c1-30-22-13-14-26-24(19-22)27(28(33-26)23-7-3-4-8-25(23)31-2)20-9-11-21(12-10-20)32-18-17-29-15-5-6-16-29/h3-4,7-14,19H,5-6,15-18H2,1-2H3
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 85201177