Molecule card · MolClass #32384

843990

843990: 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: 843990Antifungal Pump Inhibitors · compound_name
MolClass ID: 32384
InChIKey: HZMMKVPICGICMK-UHFFFAOYSA-N
Canonical SMILES: CC=2C=C(C)N(c1ccc(C)c(c1)Cl)C(=O)C=2(C#N)
Standard InChI: InChI=1S/C15H13ClN2O/c1-9-4-5-12(7-14(9)16)18-11(3)6-10(2)13(8-17)15(18)19/h4-7H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C=CC=C2

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 01127#834
22413952#32092
17388630#34026
22411625#39733
7967584#42164
22411968#42769
24783864#44491
24795821#45919
863118#46556
24806456#48212

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.73 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.712; 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 · 843990