Molecule card · MolClass #30728

862351

862351: 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: 862351Antifungal Pump Inhibitors · compound_name
MolClass ID: 30728
InChIKey: ZVQHJEWYDNCVFW-UHFFFAOYSA-N
Canonical SMILES: CCCCN2C(C)C(C(=O)OCC)c1cc(O)c(C)cc12
Standard InChI: InChI=1S/C17H25NO3/c1-5-7-8-18-12(4)16(17(20)21-6-2)13-10-15(19)11(3)9-14(13)18/h9-10,12,16,19H,5-8H2,1-4H3
Stored Murcko scaffold: c1ccc2c(c1)NCC2

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.

LOPAC 01010#597
32692-19-6#7538
19727-83-4#8149
11957577#9458
HMDB04067#24125
24782398#30426
22414541#34797
4263265#41907
24826495#42206

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.733; 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 · 862351