Molecule card · MolClass #18458

3122965

3122965: 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: 18458
InChIKey: LUBKIBXQVDEXNZ-UHFFFAOYSA-N
Canonical SMILES: CC1CCC(CC1)NC(=O)CCN3C(=O)COc2ccc(C)cc23
Standard InChI: InChI=1S/C19H26N2O3/c1-13-3-6-15(7-4-13)20-18(22)9-10-21-16-11-14(2)5-8-17(16)24-12-19(21)23/h5,8,11,13,15H,3-4,6-7,9-10,12H2,1-2H3,(H,20,22)
Stored Murcko scaffold: O1c2ccccc2N([CH]C1)CC[CH]NC3CCCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.631; 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 · 3122965