Molecule card · MolClass #9937

4896058

4896058: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4896058HSP90 PPI Inhibition · compound_name
7966970Mitochondrial Fusion · compound_name
MolClass ID: 9937
InChIKey: YLLLUOOYAYWNBV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)N3CN2C(=O)CC(C(C#N)=C2SC3)c4cc(ccc4(OC))OC
Standard InChI: InChI=1S/C24H25N3O5S/c1-29-15-6-8-21(31-3)18(9-15)17-11-23(28)27-13-26(14-33-24(27)19(17)12-25)20-7-5-16(30-2)10-22(20)32-4/h5-10,17H,11,13-14H2,1-4H3
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.

865677#30998
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.963; 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.

HSP90 PPI Inhibition
Dataset #9 · 4896058
Mitochondrial Fusion
Dataset #19 · 7966970