Molecule card · MolClass #34112

87345612

87345612: 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: 87345612Antifungal Pump Inhibitors · compound_name
MolClass ID: 34112
InChIKey: ZSGIHZIRRPTPTD-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c5c(c2ccc(cc2)OCCN3CCCCC3)c4cc(ccc4s5)OC
Standard InChI: InChI=1S/C29H31NO3S/c1-31-24-8-6-7-22(19-24)29-28(26-20-25(32-2)13-14-27(26)34-29)21-9-11-23(12-10-21)33-18-17-30-15-4-3-5-16-30/h6-14,19-20H,3-5,15-18H2,1-2H3
Stored Murcko scaffold: O(c1ccc(cc1)-c2c(sc3ccccc32)-c4ccccc4)CCN5CCCCC5

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.

87345604#34113
87345615#34114

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.682; 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 · 87345612