Molecule card · MolClass #31334

87334066

87334066: 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: 87334066Antifungal Pump Inhibitors · compound_name
MolClass ID: 31334
InChIKey: QVAZFINKWRLSGN-IKGGRYGDSA-N
Canonical SMILES: C=CCN3C(=O)C1CCC=CC1C3(c2cccc(C)c2)
Standard InChI: InChI=1S/C18H21NO/c1-3-11-19-17(14-8-6-7-13(2)12-14)15-9-4-5-10-16(15)18(19)20/h3-4,6-9,12,15-17H,1,5,10-11H2,2H3/t15-,16+,17+/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CCC=CC2C1c3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.563; 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 · 87334066