Molecule card · MolClass #29576

864691

864691: 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: 864691Antifungal Pump Inhibitors · compound_name
MolClass ID: 29576
InChIKey: SPOZCEKGUJQEHP-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(n3ncc(c1ccccc1)c3(n2))n4nc(C)cc4(C)
Standard InChI: InChI=1S/C18H17N5/c1-12-10-17(22-14(3)9-13(2)21-22)23-18(20-12)16(11-19-23)15-7-5-4-6-8-15/h4-11H,1-3H3
Stored Murcko scaffold: n1ccc(-n2nccc2)n3ncc(-c4ccccc4)c13

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.

864199#45126
14741416#48155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.998; 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 · 864691