Molecule card · MolClass #14402

3069978

3069978: 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: 14402
InChIKey: CDMZQAZTKJNLFJ-DZUJCHEPSA-N
Canonical SMILES: CC(CO)N2C(=O)C4C5C(=O)OCCCC=CC5(OC34(C=CCN(CCN1CCOCC1)C(=O)C23))
Standard InChI: InChI=1S/C25H35N3O7/c1-17(16-29)28-21-23(31)27(10-9-26-11-14-33-15-12-26)8-5-7-25(21)20(22(28)30)19-18(35-25)6-3-2-4-13-34-24(19)32/h3,5-7,17-21,29H,2,4,8-16H2,1H3/b6-3-/t17?,18-,19?,20+,21-,25?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)CCN5CCOCC5

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.

3069768#14367
3069801#14369
3189640#14372
3189650#14377
3187686#14381
3187695#14386
3187828#14393

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.517; 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 · 3069978