Molecule card · MolClass #14398

3187957

3187957: 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: 14398
InChIKey: QTOPENBZNKWEPQ-GKCKCJKQSA-N
Canonical SMILES: CC(C)N2CC=CC34(OC1C=CCCCOC(=O)C1C4(C(=O)N(C(C)CO)C3(C2(=O))))
Standard InChI: InChI=1S/C22H30N2O6/c1-13(2)23-10-7-9-22-17(19(26)24(14(3)12-25)18(22)20(23)27)16-15(30-22)8-5-4-6-11-29-21(16)28/h5,7-9,13-18,25H,4,6,10-12H2,1-3H3/b8-5-/t14?,15-,16?,17+,18-,22?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCCCC=CC4OC23C=CC1

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.

3069804#14371
3189646#14373
3189648#14375
3069848#14376
3187691#14383
3187694#14384
3069898#14385
3069926#14388
3069927#14389
3187825#14391
3069929#14392
3069975#14399
3187961#14400
3187962#14401

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.087; 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 · 3187957