Molecule card · MolClass #9783

6604931

6604931: 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: 6604931HSP90 PPI Inhibition · compound_name
MolClass ID: 9783
InChIKey: RAMROQQYRRQPDL-HNNXBMFYSA-N
Canonical SMILES: CC(C)C(CO)Nc2nc(Nc1cc(N)cc(c1)Cl)c3ncn(C(C)C)c3(n2)
Standard InChI: InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
Stored Murcko scaffold: n1cnc(Nc2ccccc2)c3nc[nH]c13

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.

LOPAC 01136#865
85147299#27460
26731886#28034
26731782#30319
26731880#30653
AZM148#92168
AZM251#92259

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.91 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.464; 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 · 6604931