Molecule card · MolClass #28535

24805898

24805898: 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: 24805898Antifungal Pump Inhibitors · compound_name
MolClass ID: 28535
InChIKey: HMHRRBMIINDSLL-UHFFFAOYSA-N
Canonical SMILES: OCCCc2cn(c1ccccc1)c3ccccc23
Standard InChI: InChI=1S/C17H17NO/c19-12-6-7-14-13-18(15-8-2-1-3-9-15)17-11-5-4-10-16(14)17/h1-5,8-11,13,19H,6-7,12H2
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccccc32

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.

1411470#12498
1913824#12513
1915267#12720
26670883#28268
17385981#32634
49649434#33039
14741937#41604
14727753#41807
24819644#47739
[O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21#151241
CCOC(=O)c1c(C)n(c2ccccc2)c2ccc(O)cc21#154342

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 25.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.705; 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 · 24805898