Molecule card · MolClass #26533

47193387

47193387: 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: 47193387Antifungal Pump Inhibitors · compound_name
MolClass ID: 26533
InChIKey: DVOPTADAZJSLEV-GMXDNTTCSA-O
Canonical SMILES: COC(=O)C4=C(C(=O)OC)[N+]1=C6N(C(=O)NC1(C)(C))C(CO)CC56(c2ccccc2N(Cc3ccccc3)C45)
Standard InChI: InChI=1S/C29H30N4O6/c1-28(2)30-27(37)32-18(16-34)14-29-19-12-8-9-13-20(19)31(15-17-10-6-5-7-11-17)23(29)21(24(35)38-3)22(25(36)39-4)33(28)26(29)32/h5-13,18,23,34H,14-16H2,1-4H3/p+1/t18-,23-,29-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2c3ccccc3C45C=6N([CH]NC[N+]6C=CC24)CC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.728; 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 · 47193387