Molecule card · MolClass #17786

1397320

1397320: 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: 17786
InChIKey: AKKBBMWMNIRJMR-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)NCC1CCCNC1)SC4Nc2ccccc2C(=O)N4(Cc3ccccc3(OC))
Standard InChI: InChI=1S/C26H26N4O3S/c1-3-23(24(31)28-16-18-9-8-14-27-15-18)34-26-29-21-12-6-5-11-20(21)25(32)30(26)17-19-10-4-7-13-22(19)33-2/h4-15,23H,3,16-17H2,1-2H3,(H,28,31)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CSC2=Nc3ccccc3[CH]N2Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.013; 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 · 1397320