Molecule card · MolClass #14369

3069801

3069801: 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: 14369
InChIKey: XGNXBZCFDFZLBH-SDTHWCFESA-N
Canonical SMILES: OCCCN2C(=O)C4C5C(=O)OCCCC=CC5(OC34(C=CCN(CCN1CCOCC1)C(=O)C23))
Standard InChI: InChI=1S/C25H35N3O7/c29-14-5-9-28-21-23(31)27(11-10-26-12-16-33-17-13-26)8-4-7-25(21)20(22(28)30)19-18(35-25)6-2-1-3-15-34-24(19)32/h2,4,6-7,18-21,29H,1,3,5,8-17H2/b6-2-/t18-,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
3189640#14372
3189650#14377
3187686#14381
3187695#14386
3187828#14393
3069978#14402

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: 6; 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: -1.619; 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 · 3069801