Molecule card · MolClass #29589

857304

857304: 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: 857304Antifungal Pump Inhibitors · compound_name
MolClass ID: 29589
InChIKey: VYIOKQMROPCYDK-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(Cc3nc(NCCN1CCOCC1)c(C#N)cc3(CO2))
Standard InChI: InChI=1S/C17H24N4O2/c1-17(2)10-15-14(12-23-17)9-13(11-18)16(20-15)19-3-4-21-5-7-22-8-6-21/h9H,3-8,10,12H2,1-2H3,(H,19,20)
Stored Murcko scaffold: n1c(ccc2c1CCOC2)NCCN3CCOCC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.84; 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 · 857304