Molecule card · MolClass #14381

3187686

3187686: 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: 14381
InChIKey: MXLTZZSCWRDAQM-QHVKXUOMSA-N
Canonical SMILES: CC(C)C(CO)N2C(=O)C4C5C(=O)OC(C)CCC=CC5(OC34(C=CCN(CCN1CCOCC1)C(=O)C23))
Standard InChI: InChI=1S/C28H41N3O7/c1-18(2)20(17-32)31-24-26(34)30(12-11-29-13-15-36-16-14-29)10-6-9-28(24)23(25(31)33)22-21(38-28)8-5-4-7-19(3)37-27(22)35/h5-6,8-9,18-24,32H,4,7,10-17H2,1-3H3/b8-5-/t19?,20?,21-,22?,23+,24-,28?/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
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: 531.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.402; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3187686