Molecule card · MolClass #27416

26657814

26657814: 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: 26657814Antifungal Pump Inhibitors · compound_name
MolClass ID: 27416
InChIKey: CYNVLFGDEQQUPE-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(OC(C)=O)C6=Nc1ccccc1C(=O)N6(C2CC5(OC2(=O))(c3ccccc3N4C(=O)C(C)(C)N(O)C45))
Standard InChI: InChI=1S/C29H30N4O7/c1-15(2)22(39-16(3)34)23-30-19-12-8-6-10-17(19)24(35)31(23)21-14-29(40-25(21)36)18-11-7-9-13-20(18)32-26(29)33(38)28(4,5)27(32)37/h6-13,15,21-22,26,38H,14H2,1-5H3
Stored Murcko scaffold: N1=CN([CH]c2ccccc12)C3[CH]OC4(c5ccccc5N6[CH]CNC64)C3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.836; 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 · 26657814