Molecule card · MolClass #10782

667006

667006: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 667006HSP90 PPI Inhibition · compound_name
MolClass ID: 10782
InChIKey: VMBKXMUODGBTIE-UHFFFAOYSA-N
Canonical SMILES: Nc3nc(CN1CCN(CC1)c2ccccc2(F))nc(n3)Nc4ccccc4
Standard InChI: InChI=1S/C20H22FN7/c21-16-8-4-5-9-17(16)28-12-10-27(11-13-28)14-18-24-19(22)26-20(25-18)23-15-6-2-1-3-7-15/h1-9H,10-14H2,(H3,22,23,24,25,26)
Stored Murcko scaffold: n1cnc(nc1Nc2ccccc2)CN3CCN(c4ccccc4)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.

667360#10775
666749#10790
666710#10793
666635#10797
666494#10799
666419#10801
666367#10802
666183#10806
666181#10807
666151#10811
666042#10815
665945#10818
665928#10819
665892#10820

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.682; 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 · 667006