Molecule card · MolClass #34175

57258385

57258385: 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: 57258385Antifungal Pump Inhibitors · compound_name
MolClass ID: 34175
InChIKey: FTLAFJZYEYBIKR-UHFFFAOYSA-N
Canonical SMILES: CCn2c4ccccc4(c1cc(ccc12)NC(=O)C(C)OC(=O)c3ccc(cc3)NC(=O)CC#N)
Standard InChI: InChI=1S/C27H24N4O4/c1-3-31-23-7-5-4-6-21(23)22-16-20(12-13-24(22)31)30-26(33)17(2)35-27(34)18-8-10-19(11-9-18)29-25(32)14-15-28/h4-13,16-17H,3,14H2,1-2H3,(H,29,32)(H,30,33)
Stored Murcko scaffold: O([CH]c1ccccc1)C[CH]Nc2ccc3[nH]c4ccccc4c3c2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.024; 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 · 57258385