Molecule card · MolClass #14393

3187828

3187828: 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: 14393
InChIKey: IFILDZBHVVGXNK-JTMXPPDOSA-N
Canonical SMILES: CC2CCC=CC3OC45(C=CCN(CCN1CCOCC1)C(=O)C5(N(C(C)CO)C(=O)C4(C3(C(=O)O2))))
Standard InChI: InChI=1S/C26H37N3O7/c1-17(16-30)29-22-24(32)28(11-10-27-12-14-34-15-13-27)9-5-8-26(22)21(23(29)31)20-19(36-26)7-4-3-6-18(2)35-25(20)33/h4-5,7-8,17-22,30H,3,6,9-16H2,1-2H3/b7-4-/t17?,18?,19-,20?,21+,22-,26?/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
3187686#14381
3187695#14386
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.057; 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 · 3187828