Molecule card · MolClass #35013

17511006

17511006: 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: 17511006Antifungal Pump Inhibitors · compound_name
MolClass ID: 35013
InChIKey: BTPHLLKTKQKVMN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4ccccc4(NC(=O)C2=CN(c1ccc(cc1)OC)C(=O)c3ccccc23)
Standard InChI: InChI=1S/C26H22N2O5/c1-3-33-26(31)21-10-6-7-11-23(21)27-24(29)22-16-28(17-12-14-18(32-2)15-13-17)25(30)20-9-5-4-8-19(20)22/h4-16H,3H2,1-2H3,(H,27,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2=CN([CH]c3ccccc32)c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.855; 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 · 17511006