Molecule card · MolClass #14367

3069768

3069768: 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: 14367
InChIKey: CSMAMEZECHHPQP-RWPNLFBLSA-N
Canonical SMILES: CC2CCC=CC3OC45(C=CCN(CCN1CCOCC1)C(=O)C5(N(CCCO)C(=O)C4(C3(C(=O)O2))))
Standard InChI: InChI=1S/C26H37N3O7/c1-18-6-2-3-7-19-20(25(33)35-18)21-23(31)29(10-5-15-30)22-24(32)28(9-4-8-26(21,22)36-19)12-11-27-13-16-34-17-14-27/h3-4,7-8,18-22,30H,2,5-6,9-17H2,1H3/b7-3-/t18?,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.

3069801#14369
3189640#14372
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: 503.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.159; 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 · 3069768