Molecule card · MolClass #14370

3069803

3069803: 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: 14370
InChIKey: DTGUNXDSHFMKES-JKFHCSJFSA-N
Canonical SMILES: OCCCCCN2C(=O)C4C5C(=O)OCCCC=CC5(OC34(C=CCN(Cc1ccccc1)C(=O)C23))
Standard InChI: InChI=1S/C28H34N2O6/c31-17-8-3-7-16-30-24-26(33)29(19-20-11-4-1-5-12-20)15-10-14-28(24)23(25(30)32)22-21(36-28)13-6-2-9-18-35-27(22)34/h1,4-6,10-14,21-24,31H,2-3,7-9,15-19H2/b13-6-/t21-,22?,23+,24-,28?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2C3[CH]OCCCC=CC3OC42C=CCN([CH]C14)Cc5ccccc5

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.

3069896#14382
3187833#14397

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.354; 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 · 3069803