Molecule card · MolClass #10481

1912725

1912725: 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: 1912725HSP90 PPI Inhibition · compound_name
MolClass ID: 10481
InChIKey: UULVYDHBIHOGQV-UHFFFAOYSA-N
Canonical SMILES: CCCCn3c(N)c(C(=O)NCCN1CCOCC1)c2nc4ccccc4(nc23)
Standard InChI: InChI=1S/C21H28N6O2/c1-2-3-9-27-19(22)17(21(28)23-8-10-26-11-13-29-14-12-26)18-20(27)25-16-7-5-4-6-15(16)24-18/h4-7H,2-3,8-14,22H2,1H3,(H,23,28)
Stored Murcko scaffold: n1c2ccccc2nc3c1[nH]cc3[CH]NCCN4CCOCC4

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.

1917188#10480
659309#10944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.466; 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 · 1912725