Molecule card · MolClass #18427

1973662

1973662: 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: 18427
InChIKey: OIKFDHXDOGJMOI-UHFFFAOYSA-N
Canonical SMILES: CC(C)C2=CC45(CCC1C(C)(CCCC1(C)C5(CC2C3C(=O)N(CCO)C(=O)C34))C(=O)O)
Standard InChI: InChI=1S/C26H37NO5/c1-14(2)16-13-26-9-6-17-24(3,7-5-8-25(17,4)23(31)32)18(26)12-15(16)19-20(26)22(30)27(10-11-28)21(19)29/h13-15,17-20,28H,5-12H2,1-4H3,(H,31,32)
Stored Murcko scaffold: [N]1[CH]C2C3C=CC4(CCC5CCCCC5C4C3)C2[CH]1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.787; 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 · 1973662