Molecule card · MolClass #10274

2974150

2974150: 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: 2974150HSP90 PPI Inhibition · compound_name
MolClass ID: 10274
InChIKey: ZUWQXYDMMUZDNB-UHFFFAOYSA-N
Canonical SMILES: CC2NC(=O)NC2(CCCCCC(=O)NCCc1ccccc1)
Standard InChI: InChI=1S/C18H27N3O2/c1-14-16(21-18(23)20-14)10-6-3-7-11-17(22)19-13-12-15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H,19,22)(H2,20,21,23)
Stored Murcko scaffold: c1ccc(cc1)CCN[CH]CCCCCC2N[CH]NC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.478; 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 · 2974150