Molecule card · MolClass #9861

6603614

6603614: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 6603614HSP90 PPI Inhibition · compound_name
MolClass ID: 9861
InChIKey: AXYUSGZRCTVXRG-UHFFFAOYSA-N
Canonical SMILES: COc1cc(c(cc1(N))OC)Sc2ccc(C)cc2
Standard InChI: InChI=1S/C15H17NO2S/c1-10-4-6-11(7-5-10)19-15-9-13(17-2)12(16)8-14(15)18-3/h4-9H,16H2,1-3H3
Stored Murcko scaffold: S(c1ccccc1)c2ccccc2

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.

Dapsone#1372
77-46-3#2682
1135-14-4#2695
80-07-9#2704
21229-99-2#2795
844-26-8#2937
97-18-7#3017
116505-02-3#3221
96-69-5#4351
130040-14-1#4845
54818-87-0#5294
139-65-1#5434
565-20-8#5630
116-29-0#5691
83504-80-7#6087
97-24-5#6125
80-09-1#6430
4568-36-9#7097
101-59-7#8142
952-97-6#8313

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.667; 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 · 6603614