Molecule card · MolClass #14372

3189640

3189640: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14372
InChIKey: SXISDTVSMPNOFQ-LWGKTTSDSA-N
Canonical SMILES: CC(C)C(CO)N2C(=O)C4C5C(=O)OCCCC=CC5(OC34(C=CCN(CCN1CCOCC1)C(=O)C23))
Standard InChI: InChI=1S/C27H39N3O7/c1-18(2)19(17-31)30-23-25(33)29(11-10-28-12-15-35-16-13-28)9-6-8-27(23)22(24(30)32)21-20(37-27)7-4-3-5-14-36-26(21)34/h4,6-8,18-23,31H,3,5,9-17H2,1-2H3/b7-4-/t19?,20-,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
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: 517.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.862; 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 · 3189640