Molecule card · MolClass #31616

859600

859600: 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: 859600Antifungal Pump Inhibitors · compound_name
MolClass ID: 31616
InChIKey: ULRZYRJYYHYUJI-UHFFFAOYSA-N
Canonical SMILES: COCCCNc2ccnc1c2(cccc1Cl)
Standard InChI: InChI=1S/C13H15ClN2O/c1-17-9-3-7-15-12-6-8-16-13-10(12)4-2-5-11(13)14/h2,4-6,8H,3,7,9H2,1H3,(H,15,16)
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 250.724 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.561; 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 · 859600