Molecule card · MolClass #28018

57266012

57266012: 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: 57266012Antifungal Pump Inhibitors · compound_name
MolClass ID: 28018
InChIKey: ZJYPIEPILKMQRU-UHFFFAOYSA-N
Canonical SMILES: Cc3cccc(C(=O)NNC(=O)c2nnc(O)c1ccccc12)c3(C)
Standard InChI: InChI=1S/C18H16N4O3/c1-10-6-5-9-12(11(10)2)16(23)21-22-18(25)15-13-7-3-4-8-14(13)17(24)20-19-15/h3-9H,1-2H3,(H,20,24)(H,21,23)(H,22,25)
Stored Murcko scaffold: n1nc([CH]NN[CH]c2ccccc2)c3ccccc3c1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.491; 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 · 57266012