Molecule card · MolClass #16445

3118620

3118620: 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

MolClass ID: 16445
InChIKey: BTUZUIDUPGWLIR-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)OC4CCCNC4(C[N+](C)(C)COC(=O)C2CC3CC1CC3(CC2(C1)))
Standard InChI: InChI=1S/C23H34N3O4/c1-25(2)23(28)30-21-6-5-7-24-20(21)13-26(3,4)14-29-22(27)19-12-17-9-15-8-16(17)11-18(19)10-15/h5-7,15-19H,8-14H2,1-4H3/q+1
Stored Murcko scaffold: n1ccccc1C[NH2+]CO[CH]C2CC3CC4CC2CC3C4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.907; 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.

Auto-fluorescence Prediction
Dataset #13 · 3118620