Molecule card · MolClass #31798

17403482

17403482: 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: 17403482Antifungal Pump Inhibitors · compound_name
MolClass ID: 31798
InChIKey: NNGLOGDPJVKHKT-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C4=C(C1)N=C2c5ccccc5(C(=O)C2C4(c3ccc(cc3)Cl)))
Standard InChI: InChI=1S/C24H20ClNO2/c1-24(2)11-17-20(18(27)12-24)19(13-7-9-14(25)10-8-13)21-22(26-17)15-5-3-4-6-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3
Stored Murcko scaffold: N=1C2=C([CH]CCC2)C(c3ccccc3)C4[CH]c5ccccc5C14

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.

.#2364
1980740#16786
17411585#46921

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: 46.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.875 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.101; 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 · 17403482