Molecule card · MolClass #34325

85200937

85200937: 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: 85200937Antifungal Pump Inhibitors · compound_name
MolClass ID: 34325
InChIKey: ZVGZXOHQIINXMB-FYQCMVGJSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(C)CC2Oc3c(cccc3(C(=O)N(CC2(C))C(C)CO))NC(=O)NC4CCCCC4
Standard InChI: InChI=1S/C30H42N4O7S/c1-20-17-34(21(2)19-35)29(36)25-11-8-12-26(32-30(37)31-22-9-6-5-7-10-22)28(25)41-27(20)18-33(3)42(38,39)24-15-13-23(40-4)14-16-24/h8,11-16,20-22,27,35H,5-7,9-10,17-19H2,1-4H3,(H2,31,32,37)/t20-,21+,27+/m0/s1
Stored Murcko scaffold: [N]1[CH]c2cccc(N[CH]NC3CCCCC3)c2OC(CNSc4ccccc4)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.254; 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 · 85200937