Molecule card · MolClass #32589

26725490

26725490: 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: 26725490Antifungal Pump Inhibitors · compound_name
MolClass ID: 32589
InChIKey: PTOKETCVROIEHH-LGONNFHISA-N
Canonical SMILES: COC(=O)C3CC45(c1ccccc1N(C)C5(C(C(=O)OC)=C(N=C4(N3(C(=O)COCc2ccccc2)))C(=O)OC))
Standard InChI: InChI=1S/C29H29N3O8/c1-31-19-13-9-8-12-18(19)29-14-20(25(34)37-2)32(21(33)16-40-15-17-10-6-5-7-11-17)28(29)30-23(27(36)39-4)22(24(29)31)26(35)38-3/h5-13,20,24H,14-16H2,1-4H3/t20-,24-,29-/m0/s1
Stored Murcko scaffold: N=1C=CC2Nc3ccccc3C42C1N([CH]COCc5ccccc5)CC4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.527; 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 · 26725490