Molecule card · MolClass #17247

1980906

1980906: 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: 17247
InChIKey: QVBOMUPLBUXHLH-UHFFFAOYSA-N
Canonical SMILES: CCCCCC(C)C(C)c3cc(OCC(=O)N1CCN(CC1)C2CC2)c5c(c3)OC(C)(C)C=4CCCC=45
Standard InChI: InChI=1S/C32H48N2O3/c1-6-7-8-10-22(2)23(3)24-19-28(31-26-11-9-12-27(26)32(4,5)37-29(31)20-24)36-21-30(35)34-17-15-33(16-18-34)25-13-14-25/h19-20,22-23,25H,6-18,21H2,1-5H3
Stored Murcko scaffold: O(c1cccc2OCC3=C(c12)CCC3)C[CH]N4CCN(CC4)C5CC5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.005; 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 · 1980906