Molecule card · MolClass #10975

655480

655480: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 655480HSP90 PPI Inhibition · compound_name
852833Mitochondrial Fusion · compound_name
MolClass ID: 10975
InChIKey: CHRDROHURUMVLJ-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1N2CCCCC2)N3CCCCC3
Standard InChI: InChI=1S/C16H25N3/c17-15-8-7-14(18-9-3-1-4-10-18)13-16(15)19-11-5-2-6-12-19/h7-8,13H,1-6,9-12,17H2
Stored Murcko scaffold: c1cc(cc(c1)N2CCCCC2)N3CCCCC3

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.

[O-][N+](=O)c1cc(c(cc1N1CCCCC1)N1CCCCC1)C(F)(F)F#154189

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.591; 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 · 655480
Mitochondrial Fusion
Dataset #19 · 852833