Molecule card · MolClass #34710

24788071

24788071: 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: 24788071Antifungal Pump Inhibitors · compound_name
MolClass ID: 34710
InChIKey: JAQZBYQVFMGKSB-RGVLZGJSSA-N
Canonical SMILES: Cc1ccc(C)c(c1)NC(=O)CCC(=O)NN=Cc2cc(ccc2(O))[N+](=O)[O-]
Standard InChI: InChI=1S/C19H20N4O5/c1-12-3-4-13(2)16(9-12)21-18(25)7-8-19(26)22-20-11-14-10-15(23(27)28)5-6-17(14)24/h3-6,9-11,24H,7-8H2,1-2H3,(H,21,25)(H,22,26)/b20-11+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CC[CH]Nc2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.152; 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 · 24788071