Molecule card · MolClass #34714

24784816

24784816: 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: 24784816Antifungal Pump Inhibitors · compound_name
MolClass ID: 34714
InChIKey: IKAROKZPCVVDII-BUVRLJJBSA-N
Canonical SMILES: CCCc3nn(c1ccc(cc1)[N+](=O)[O-])c(O)c3(C=NCCc2ccc(OC)c(c2)OC)
Standard InChI: InChI=1S/C23H26N4O5/c1-4-5-20-19(15-24-13-12-16-6-11-21(31-2)22(14-16)32-3)23(28)26(25-20)17-7-9-18(10-8-17)27(29)30/h6-11,14-15,28H,4-5,12-13H2,1-3H3/b24-15+
Stored Murcko scaffold: n1cc(C=NCCc2ccccc2)cn1-c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.396; 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 · 24784816