Molecule card · MolClass #29569

26732479

26732479: 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: 26732479Antifungal Pump Inhibitors · compound_name
MolClass ID: 29569
InChIKey: PIHSYEZZJNURHZ-OFWYZHODSA-N
Canonical SMILES: COP1(=O)(C=CC(C(C)O1)N(Cc2ccccc2)S(=O)(=O)c3ccccc3[N+](=O)[O-])
Standard InChI: InChI=1S/C19H21N2O7PS/c1-15-17(12-13-29(24,27-2)28-15)20(14-16-8-4-3-5-9-16)30(25,26)19-11-7-6-10-18(19)21(22)23/h3-13,15,17H,14H2,1-2H3/t15-,17+,29?/m1/s1
Stored Murcko scaffold: O1PC=CC(N(Sc2ccccc2)Cc3ccccc3)C1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.984; 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 · 26732479