Molecule card · MolClass #29053

26657408

26657408: 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: 26657408Antifungal Pump Inhibitors · compound_name
MolClass ID: 29053
InChIKey: FJTNRAVXNPGIDJ-JBLFQDNVSA-N
Canonical SMILES: CCC=4C(=O)N5C(=O)OC(=NCC(=O)OC)C5(C)(C3C=4(CCC2C(=O)N(c1ccccc1)C(=O)C23))
Standard InChI: InChI=1S/C25H25N3O7/c1-4-14-15-10-11-16-18(22(32)27(20(16)30)13-8-6-5-7-9-13)19(15)25(2)23(26-12-17(29)34-3)35-24(33)28(25)21(14)31/h5-9,16,18-19H,4,10-12H2,1-3H3/b26-23-/t16-,18-,19+,25+/m1/s1
Stored Murcko scaffold: O1[CH]N2[CH]C=C3CCC4[CH]N([CH]C4C3C2[CH]1)c5ccccc5

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: 10; 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: 122.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.051; 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 · 26657408