Molecule card · MolClass #30998

865677

865677: 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: 865677Antifungal Pump Inhibitors · compound_name
MolClass ID: 30998
InChIKey: INDVQINXTVBZRB-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(cc1(OC))C2CC(=O)N3CN(CSC3(=C2(C#N)))c4ccccc4(C)
Standard InChI: InChI=1S/C24H25N3O4S/c1-15-7-5-6-8-19(15)26-13-27-23(28)10-16(18(12-25)24(27)32-14-26)17-9-21(30-3)22(31-4)11-20(17)29-2/h5-9,11,16H,10,13-14H2,1-4H3
Stored Murcko scaffold: S1C2=CC(c3ccccc3)C[CH]N2CN(c4ccccc4)C1

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.

4896058#9937
7967127#36683
7967169#37008
7968713#37015
7968300#37431
7965083#37436
7965971#37459
7967630#37614
7968902#37755
7965458#38582
865253#39361

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.006; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 865677