Molecule card · MolClass #10276

2972189

2972189: 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: 2972189HSP90 PPI Inhibition · compound_name
MolClass ID: 10276
InChIKey: TWUHJIAGJSKONL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(=O)CCCCCC2NC(=O)NC2(C)
Standard InChI: InChI=1S/C17H25N3O2/c1-12-8-10-14(11-9-12)19-16(21)7-5-3-4-6-15-13(2)18-17(22)20-15/h8-11,13,15H,3-7H2,1-2H3,(H,19,21)(H2,18,20,22)
Stored Murcko scaffold: c1ccc(cc1)N[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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.613; 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 · 2972189