Molecule card · MolClass #34741

26664392

26664392: 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: 26664392Antifungal Pump Inhibitors · compound_name
MolClass ID: 34741
InChIKey: PVRDHKBVCDWVPD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCN2c3cc(C)c(C)cc3(N=C1C(=O)NC(=O)N=C12)
Standard InChI: InChI=1S/C16H16N4O4/c1-8-6-11-12(7-9(8)2)20(4-5-24-10(3)21)14-13(17-11)15(22)19-16(23)18-14/h6-7H,4-5H2,1-3H3,(H,19,22,23)
Stored Murcko scaffold: N=1[CH]N[CH]C2=Nc3ccccc3NC12

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.

Riboflavine#1513
1088-56-8#3383
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2cc1C#152083
[Na+].[O-]P(O)(=O)OCC(O)C(O)C(O)CN1c2cc(C)c(C)cc2N=C2C(=O)NC(=O)N=C12#156543

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.353; 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 · 26664392