Molecule card · MolClass #31002

17517258

17517258: 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: 17517258Antifungal Pump Inhibitors · compound_name
MolClass ID: 31002
InChIKey: VOMXZOJPVVRUSP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1n5nc(C)c4c5(N=C2C(=CC(=CN2C4(c3ccc(cc3)C(=O)O))Cl)Cl)
Standard InChI: InChI=1S/C24H18Cl2N4O2/c1-13-5-3-4-6-19(13)30-23-20(14(2)28-30)21(15-7-9-16(10-8-15)24(31)32)29-12-17(25)11-18(26)22(29)27-23/h3-12,21H,1-2H3,(H,31,32)
Stored Murcko scaffold: n1cc2c(N=C3C=CC=CN3C2c4ccccc4)n1-c5ccccc5

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: 5; 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: 70.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.758; 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 · 17517258