Molecule card · MolClass #10296

2950692

2950692: 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: 2950692HSP90 PPI Inhibition · compound_name
MolClass ID: 10296
InChIKey: TVLFXJRSLIUIJZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc3nc(N)nc(Nc2ccc(C)cc2)n3
Standard InChI: InChI=1S/C19H26N6O2/c1-3-27-17(26)14-5-4-10-25(11-14)12-16-22-18(20)24-19(23-16)21-15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3,(H3,20,21,22,23,24)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCCCC3

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.

2945463#10301
893547#10622

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.687; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 2950692