Molecule card · MolClass #33389

17509353

17509353: 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: 17509353Antifungal Pump Inhibitors · compound_name
MolClass ID: 33389
InChIKey: HJEFLOCIIYJQKB-UHFFFAOYSA-N
Canonical SMILES: Cc3cccc(C)c3(NC(=O)C1(CCCCC1)NC(=O)CN2C=CC=C(C2(=O))[N+](=O)[O-])
Standard InChI: InChI=1S/C22H26N4O5/c1-15-8-6-9-16(2)19(15)23-21(29)22(11-4-3-5-12-22)24-18(27)14-25-13-7-10-17(20(25)28)26(30)31/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,23,29)(H,24,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2(N[CH]CN3[CH]C=CC=C3)CCCCC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.189; 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 · 17509353