Molecule card · MolClass #29237

14727719

14727719: 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: 14727719Antifungal Pump Inhibitors · compound_name
MolClass ID: 29237
InChIKey: QWMXMGMTHNMWGS-GOTSBHOMSA-N
Canonical SMILES: COC(=O)C5C(C(=O)OC)C2(c3ccccc3(c1ccccc12))N(c4ccc(cc4)Cl)N5(C#N)
Standard InChI: InChI=1S/C26H20ClN3O4/c1-33-24(31)22-23(25(32)34-2)29(15-28)30(17-13-11-16(27)12-14-17)26(22)20-9-5-3-7-18(20)19-8-4-6-10-21(19)26/h3-14,22-23H,1-2H3/t22-,23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N2NCCC32c4ccccc4-c5ccccc53

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.

14727718#51800
14727720#51803

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.909 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.457; 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 · 14727719