Molecule card · MolClass #9967

3246478

3246478: 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: 3246478HSP90 PPI Inhibition · compound_name
MolClass ID: 9967
InChIKey: MNKQAVLCMUQMSD-VWBULWKWSA-N
Canonical SMILES: Oc4cc(O)c5CC(OC1(Oc2cc(O)cc(O)c2(C(O)C1(O)))(c3cc(O)c(O)c(O)c3))C(Oc5(c4))c6ccc(O)c(O)c6
Standard InChI: InChI=1S/C30H26O14/c31-13-6-17(34)15-10-24(28(42-22(15)8-13)11-1-2-16(33)18(35)3-11)44-30(12-4-20(37)26(39)21(38)5-12)29(41)27(40)25-19(36)7-14(32)9-23(25)43-30/h1-9,24,27-29,31-41H,10H2/t24-,27+,28+,29+,30-/m1/s1
Stored Murcko scaffold: O1c2ccccc2CC(OC3(Oc4ccccc4CC3)c5ccccc5)C1c6ccccc6

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 250.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.011; 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 · 3246478