Molecule card · MolClass #30360

842512

842512: 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: 842512Antifungal Pump Inhibitors · compound_name
MolClass ID: 30360
InChIKey: IWRSCICQEMDWGE-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)NC=2c3ccccc3(CC1(CCCC1)C=2(C#N))
Standard InChI: InChI=1S/C18H20N2O/c1-2-16(21)20-17-14-8-4-3-7-13(14)11-18(15(17)12-19)9-5-6-10-18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
Stored Murcko scaffold: c1ccc2c(c1)C=CC3(C2)CCCC3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.631; 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 · 842512