Molecule card · MolClass #11212

60602

60602: 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: 60602HSP90 PPI Inhibition · compound_name
MolClass ID: 11212
InChIKey: SVJMLYUFVDMUHP-XIFFEERXSA-N
Canonical SMILES: COC(=O)C5=C(C)NC(C)=C(C(=O)OCCCN1CCC(CC1)(c2ccccc2)c3ccccc3)C5(c4cccc(c4)[N+](=O)[O-])
Standard InChI: InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/t33-/m0/s1
Stored Murcko scaffold: O([CH]C1=CNC=CC1c2ccccc2)CCCN3CCC(c4ccccc4)(c5ccccc5)CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.713 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.667; 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 · 60602