Molecule card · MolClass #14377

3189650

3189650: 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: 14377
InChIKey: ISZNXVIPYHTPRT-NGJNRUHWSA-N
Canonical SMILES: OCCCCCN2C(=O)C4C5C(=O)OCCCC=CC5(OC34(C=CCN(CCN1CCOCC1)C(=O)C23))
Standard InChI: InChI=1S/C27H39N3O7/c31-16-5-2-4-11-30-23-25(33)29(13-12-28-14-18-35-19-15-28)10-7-9-27(23)22(24(30)32)21-20(37-27)8-3-1-6-17-36-26(21)34/h3,7-9,20-23,31H,1-2,4-6,10-19H2/b8-3-/t20-,21?,22+,23-,27?/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
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.903; 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 · 3189650